Molecule SMILES: OC1CC2C3CC1CN23
Rotational constants A, B, C (GHz): 2.90165, 1.66232, 1.50174
Dipole moment mu (Debye): 0.6633
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 967.5572
Zero-point vibrational energy (Hartree): 0.174933
Internal energy at 0 K (Hartree): -403.146793
Internal energy at 298.15 K (Hartree): -403.139681
Enthalpy at 298.15 K (Hartree): -403.138737
Free energy at 298.15 K (Hartree): -403.178037
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1925.1637265141
Atomization energy at 298.15 K (kcal/mol): -1938.476329949
Atomization enthalpy at 298.15 K (kcal/mol): -1949.738233972
Atomization free energy at 298.15 K (kcal/mol): -1788.5211317281