Molecule SMILES: OC12CC1N1CC1CC2
Rotational constants A, B, C (GHz): 3.0251, 1.5405, 1.25458
Dipole moment mu (Debye): 2.567
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1052.8927
Zero-point vibrational energy (Hartree): 0.172741
Internal energy at 0 K (Hartree): -403.108959
Internal energy at 298.15 K (Hartree): -403.101335
Enthalpy at 298.15 K (Hartree): -403.100391
Free energy at 298.15 K (Hartree): -403.140359
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1901.4225510081
Atomization energy at 298.15 K (kcal/mol): -1914.4138698351
Atomization enthalpy at 298.15 K (kcal/mol): -1925.675773858
Atomization free energy at 298.15 K (kcal/mol): -1764.8778476261