Molecule SMILES: OC1CC2CC12C1CN1
Rotational constants A, B, C (GHz): 2.88509, 1.32389, 1.0893
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1174.1951
Zero-point vibrational energy (Hartree): 0.171751
Internal energy at 0 K (Hartree): -403.084641
Internal energy at 298.15 K (Hartree): -403.076121
Enthalpy at 298.15 K (Hartree): -403.075176
Free energy at 298.15 K (Hartree): -403.118386
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1886.162787146
Atomization energy at 298.15 K (kcal/mol): -1898.5918579091
Atomization enthalpy at 298.15 K (kcal/mol): -1909.853134423
Atomization free energy at 298.15 K (kcal/mol): -1751.0895923691