Molecule SMILES: OC1C2CC1C2N1CC1
Rotational constants A, B, C (GHz): 3.61024, 1.18313, 1.03554
Dipole moment mu (Debye): 2.1591
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1206.4946
Zero-point vibrational energy (Hartree): 0.171641
Internal energy at 0 K (Hartree): -403.050037
Internal energy at 298.15 K (Hartree): -403.041953
Enthalpy at 298.15 K (Hartree): -403.041009
Free energy at 298.15 K (Hartree): -403.08303
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1864.44846571
Atomization energy at 298.15 K (kcal/mol): -1877.1511303971
Atomization enthalpy at 298.15 K (kcal/mol): -1888.41303442
Atomization free energy at 298.15 K (kcal/mol): -1728.9033841651