Molecule SMILES: CC1N2CC2CC11CO1
Rotational constants A, B, C (GHz): 2.54896, 1.72968, 1.27273
Dipole moment mu (Debye): 1.8393
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1046.7816
Zero-point vibrational energy (Hartree): 0.171826
Internal energy at 0 K (Hartree): -403.112005
Internal energy at 298.15 K (Hartree): -403.104114
Enthalpy at 298.15 K (Hartree): -403.10317
Free energy at 298.15 K (Hartree): -403.144061
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1903.333943422
Atomization energy at 298.15 K (kcal/mol): -1916.157717346
Atomization enthalpy at 298.15 K (kcal/mol): -1927.419621369
Atomization free energy at 298.15 K (kcal/mol): -1767.2008859441