Molecule SMILES: CC1CCN2CC12CO
Rotational constants A, B, C (GHz): 2.40131, 1.47973, 1.1079
Dipole moment mu (Debye): 2.8283
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1189.8428
Zero-point vibrational energy (Hartree): 0.195711
Internal energy at 0 K (Hartree): -404.338168
Internal energy at 298.15 K (Hartree): -404.329402
Enthalpy at 298.15 K (Hartree): -404.328458
Free energy at 298.15 K (Hartree): -404.371208
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -2044.910641475
Atomization energy at 298.15 K (kcal/mol): -2058.9624505121
Atomization enthalpy at 298.15 K (kcal/mol): -2071.410346545
Atomization free energy at 298.15 K (kcal/mol): -1896.0240910811