Molecule SMILES: OCC1CC(C1)NC=O
Rotational constants A, B, C (GHz): 4.00054, 0.72277, 0.69737
Dipole moment mu (Debye): 2.8844
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1652.6028
Zero-point vibrational energy (Hartree): 0.170641
Internal energy at 0 K (Hartree): -440.294275
Internal energy at 298.15 K (Hartree): -440.284628
Enthalpy at 298.15 K (Hartree): -440.283683
Free energy at 298.15 K (Hartree): -440.330017
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1881.0341560891
Atomization energy at 298.15 K (kcal/mol): -1892.7553967
Atomization enthalpy at 298.15 K (kcal/mol): -1904.016673214
Atomization free energy at 298.15 K (kcal/mol): -1746.9580731131