Molecule SMILES: OC1C2CC1N2C1CC1
Rotational constants A, B, C (GHz): 4.93387, 1.01377, 0.97707
Dipole moment mu (Debye): 0.9595
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1269.6595
Zero-point vibrational energy (Hartree): 0.17088
Internal energy at 0 K (Hartree): -403.039334
Internal energy at 298.15 K (Hartree): -403.031189
Enthalpy at 298.15 K (Hartree): -403.030244
Free energy at 298.15 K (Hartree): -403.072159
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1857.732236883
Atomization energy at 298.15 K (kcal/mol): -1870.3966235211
Atomization enthalpy at 298.15 K (kcal/mol): -1881.657900035
Atomization free energy at 298.15 K (kcal/mol): -1722.081733826