Molecule SMILES: CC1CC2(CCN12)C=O
Rotational constants A, B, C (GHz): 2.74458, 1.40078, 1.09545
Dipole moment mu (Debye): 2.9377
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1165.4117
Zero-point vibrational energy (Hartree): 0.17021
Internal energy at 0 K (Hartree): -403.115112
Internal energy at 298.15 K (Hartree): -403.106362
Enthalpy at 298.15 K (Hartree): -403.105418
Free energy at 298.15 K (Hartree): -403.148995
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1905.2836138851
Atomization energy at 298.15 K (kcal/mol): -1917.5683575781
Atomization enthalpy at 298.15 K (kcal/mol): -1928.830261601
Atomization free energy at 298.15 K (kcal/mol): -1770.2970153501