Molecule SMILES: CCC(CC=O)NC=O
Rotational constants A, B, C (GHz): 2.11937, 1.14296, 0.82931
Dipole moment mu (Debye): 4.5768
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1427.7605
Zero-point vibrational energy (Hartree): 0.168262
Internal energy at 0 K (Hartree): -440.326415
Internal energy at 298.15 K (Hartree): -440.315778
Enthalpy at 298.15 K (Hartree): -440.314834
Free energy at 298.15 K (Hartree): -440.363744
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -1901.2022953491
Atomization energy at 298.15 K (kcal/mol): -1912.3023020501
Atomization enthalpy at 298.15 K (kcal/mol): -1923.5642060731
Atomization free energy at 298.15 K (kcal/mol): -1768.1220691561