Molecule SMILES: CC1C2CC(O)CCN12
Rotational constants A, B, C (GHz): 2.72148, 1.26292, 1.15411
Dipole moment mu (Debye): 1.133
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1195.5364
Zero-point vibrational energy (Hartree): 0.195679
Internal energy at 0 K (Hartree): -404.329178
Internal energy at 298.15 K (Hartree): -404.320364
Enthalpy at 298.15 K (Hartree): -404.319419
Free energy at 298.15 K (Hartree): -404.362276
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -2039.2693355651
Atomization energy at 298.15 K (kcal/mol): -2053.2910241701
Atomization enthalpy at 298.15 K (kcal/mol): -2065.738292694
Atomization free energy at 298.15 K (kcal/mol): -1890.4191806931