Molecule SMILES: OC12CC1(CC2)N1CC1
Rotational constants A, B, C (GHz): 2.92966, 1.27759, 1.15948
Dipole moment mu (Debye): 1.3064
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1163.4079
Zero-point vibrational energy (Hartree): 0.170196
Internal energy at 0 K (Hartree): -403.077344
Internal energy at 298.15 K (Hartree): -403.068618
Enthalpy at 298.15 K (Hartree): -403.067674
Free energy at 298.15 K (Hartree): -403.110901
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1881.583853973
Atomization energy at 298.15 K (kcal/mol): -1893.883657882
Atomization enthalpy at 298.15 K (kcal/mol): -1905.145561905
Atomization free energy at 298.15 K (kcal/mol): -1746.3926875041