Molecule SMILES: CC1(C)NC1(CO)C=O
Rotational constants A, B, C (GHz): 2.02947, 1.5436, 1.0241
Dipole moment mu (Debye): 2.6512
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1221.0348
Zero-point vibrational energy (Hartree): 0.168448
Internal energy at 0 K (Hartree): -440.274294
Internal energy at 298.15 K (Hartree): -440.264178
Enthalpy at 298.15 K (Hartree): -440.263234
Free energy at 298.15 K (Hartree): -440.309222
Heat capacity at 298.15 K (cal/mol K): 36.986
Atomization energy at 0 K (kcal/mol): -1868.49589876
Atomization energy at 298.15 K (kcal/mol): -1879.9228376501
Atomization enthalpy at 298.15 K (kcal/mol): -1891.184741673
Atomization free energy at 298.15 K (kcal/mol): -1733.909023458