Molecule SMILES: CC1CC2N(C)C12C=O
Rotational constants A, B, C (GHz): 2.10704, 1.50382, 1.24511
Dipole moment mu (Debye): 3.1313
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1141.8115
Zero-point vibrational energy (Hartree): 0.169281
Internal energy at 0 K (Hartree): -403.115305
Internal energy at 298.15 K (Hartree): -403.106081
Enthalpy at 298.15 K (Hartree): -403.105137
Free energy at 298.15 K (Hartree): -403.149
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1905.404723122
Atomization energy at 298.15 K (kcal/mol): -1917.3920275491
Atomization enthalpy at 298.15 K (kcal/mol): -1928.653931572
Atomization free energy at 298.15 K (kcal/mol): -1770.300152895