Molecule SMILES: CC12CC1C1C(O)CN21
Rotational constants A, B, C (GHz): 3.38084, 1.4081, 1.25258
Dipole moment mu (Debye): 1.2613
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1079.8841
Zero-point vibrational energy (Hartree): 0.170964
Internal energy at 0 K (Hartree): -403.074323
Internal energy at 298.15 K (Hartree): -403.066131
Enthalpy at 298.15 K (Hartree): -403.065187
Free energy at 298.15 K (Hartree): -403.106498
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1879.6881492841
Atomization energy at 298.15 K (kcal/mol): -1892.3230429991
Atomization enthalpy at 298.15 K (kcal/mol): -1903.584947022
Atomization free energy at 298.15 K (kcal/mol): -1743.6297653771