Molecule SMILES: CC1C2CC(=O)CNC12
Rotational constants A, B, C (GHz): 3.18924, 1.2569, 1.09322
Dipole moment mu (Debye): 3.0495
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1173.9411
Zero-point vibrational energy (Hartree): 0.172214
Internal energy at 0 K (Hartree): -403.15599
Internal energy at 298.15 K (Hartree): -403.147647
Enthalpy at 298.15 K (Hartree): -403.146703
Free energy at 298.15 K (Hartree): -403.188977
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1930.934926787
Atomization energy at 298.15 K (kcal/mol): -1943.4750666431
Atomization enthalpy at 298.15 K (kcal/mol): -1954.736970666
Atomization free energy at 298.15 K (kcal/mol): -1795.3860801881