Molecule SMILES: OC12CC1CC1CN1C2
Rotational constants A, B, C (GHz): 3.00748, 1.51931, 1.23798
Dipole moment mu (Debye): 1.7153
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1063.2033
Zero-point vibrational energy (Hartree): 0.172829
Internal energy at 0 K (Hartree): -403.106954
Internal energy at 298.15 K (Hartree): -403.099364
Enthalpy at 298.15 K (Hartree): -403.09842
Free energy at 298.15 K (Hartree): -403.138461
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1900.164395463
Atomization energy at 298.15 K (kcal/mol): -1913.1770495961
Atomization enthalpy at 298.15 K (kcal/mol): -1924.438953619
Atomization free energy at 298.15 K (kcal/mol): -1763.6868355441