Molecule SMILES: CC1CC2CN(C=O)C12
Rotational constants A, B, C (GHz): 2.77991, 1.32801, 1.03987
Dipole moment mu (Debye): 4.2747
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1200.5356
Zero-point vibrational energy (Hartree): 0.17156
Internal energy at 0 K (Hartree): -403.148924
Internal energy at 298.15 K (Hartree): -403.140365
Enthalpy at 298.15 K (Hartree): -403.139421
Free energy at 298.15 K (Hartree): -403.182772
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1926.5009481931
Atomization energy at 298.15 K (kcal/mol): -1938.905546105
Atomization enthalpy at 298.15 K (kcal/mol): -1950.167450128
Atomization free energy at 298.15 K (kcal/mol): -1791.4923868431