Molecule SMILES: CC1C2CC(CC=O)N12
Rotational constants A, B, C (GHz): 2.68662, 1.27653, 1.06766
Dipole moment mu (Debye): 3.3151
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1199.0494
Zero-point vibrational energy (Hartree): 0.170159
Internal energy at 0 K (Hartree): -403.106587
Internal energy at 298.15 K (Hartree): -403.097686
Enthalpy at 298.15 K (Hartree): -403.096742
Free energy at 298.15 K (Hartree): -403.14096
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1899.9340996601
Atomization energy at 298.15 K (kcal/mol): -1912.1240894941
Atomization enthalpy at 298.15 K (kcal/mol): -1923.385993517
Atomization free energy at 298.15 K (kcal/mol): -1765.2549805351