Molecule SMILES: CC12C3CCN(C13)C2=O
Rotational constants A, B, C (GHz): 2.56881, 1.91887, 1.41585
Dipole moment mu (Debye): 3.9205
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 970.4104
Zero-point vibrational energy (Hartree): 0.149223
Internal energy at 0 K (Hartree): -401.950647
Internal energy at 298.15 K (Hartree): -401.943115
Enthalpy at 298.15 K (Hartree): -401.942171
Free energy at 298.15 K (Hartree): -401.982479
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1802.422966114
Atomization energy at 298.15 K (kcal/mol): -1813.694910281
Atomization enthalpy at 298.15 K (kcal/mol): -1823.770822294
Atomization free energy at 298.15 K (kcal/mol): -1679.5203083921