Molecule SMILES: CC1C2C(CCN12)C=O
Rotational constants A, B, C (GHz): 3.04148, 1.1481, 1.05619
Dipole moment mu (Debye): 2.528
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1226.4464
Zero-point vibrational energy (Hartree): 0.171132
Internal energy at 0 K (Hartree): -403.13869
Internal energy at 298.15 K (Hartree): -403.129908
Enthalpy at 298.15 K (Hartree): -403.128963
Free energy at 298.15 K (Hartree): -403.172844
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1920.0790210871
Atomization energy at 298.15 K (kcal/mol): -1932.3436844921
Atomization enthalpy at 298.15 K (kcal/mol): -1943.604961006
Atomization free energy at 298.15 K (kcal/mol): -1785.2624774911