Molecule SMILES: CC1CC(=O)NCC1=O
Rotational constants A, B, C (GHz): 2.76922, 1.3532, 0.95209
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1203.7318
Zero-point vibrational energy (Hartree): 0.148049
Internal energy at 0 K (Hartree): -439.154686
Internal energy at 298.15 K (Hartree): -439.146014
Enthalpy at 298.15 K (Hartree): -439.14507
Free energy at 298.15 K (Hartree): -439.188488
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1793.7834222021
Atomization energy at 298.15 K (kcal/mol): -1804.3393786
Atomization enthalpy at 298.15 K (kcal/mol): -1814.415290613
Atomization free energy at 298.15 K (kcal/mol): -1671.8609335381