Molecule SMILES: CC1=C(CCN1)C=O
Rotational constants A, B, C (GHz): 3.06038, 1.8051, 1.16419
Dipole moment mu (Debye): 5.5144
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1009.2036
Zero-point vibrational energy (Hartree): 0.142827
Internal energy at 0 K (Hartree): -363.900517
Internal energy at 298.15 K (Hartree): -363.892472
Enthalpy at 298.15 K (Hartree): -363.891528
Free energy at 298.15 K (Hartree): -363.933003
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1674.813990892
Atomization energy at 298.15 K (kcal/mol): -1684.8748426891
Atomization enthalpy at 298.15 K (kcal/mol): -1694.358386206
Atomization free energy at 298.15 K (kcal/mol): -1561.4488424611