Molecule SMILES: OC1(CCN2CC12)C=O
Rotational constants A, B, C (GHz): 3.08803, 1.33654, 1.23831
Dipole moment mu (Debye): 1.4937
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1068.6704
Zero-point vibrational energy (Hartree): 0.147732
Internal energy at 0 K (Hartree): -439.071804
Internal energy at 298.15 K (Hartree): -439.063794
Enthalpy at 298.15 K (Hartree): -439.06285
Free energy at 298.15 K (Hartree): -439.10429
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1741.774221264
Atomization energy at 298.15 K (kcal/mol): -1752.74558862
Atomization enthalpy at 298.15 K (kcal/mol): -1762.821500633
Atomization free energy at 298.15 K (kcal/mol): -1619.025930756