Molecule SMILES: CC1C2C3NC3(C)C12O
Rotational constants A, B, C (GHz): 2.11655, 1.64683, 1.4768
Dipole moment mu (Debye): 2.3036
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1055.5011
Zero-point vibrational energy (Hartree): 0.170005
Internal energy at 0 K (Hartree): -403.091198
Internal energy at 298.15 K (Hartree): -403.082206
Enthalpy at 298.15 K (Hartree): -403.081262
Free energy at 298.15 K (Hartree): -403.124121
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1890.2773636591
Atomization energy at 298.15 K (kcal/mol): -1902.410250174
Atomization enthalpy at 298.15 K (kcal/mol): -1913.672154197
Atomization free energy at 298.15 K (kcal/mol): -1754.688356484