Molecule SMILES: OC1CCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 3.80297, 1.1046, 0.96609
Dipole moment mu (Debye): 1.6359
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1257.5442
Zero-point vibrational energy (Hartree): 0.172785
Internal energy at 0 K (Hartree): -403.135076
Internal energy at 298.15 K (Hartree): -403.126905
Enthalpy at 298.15 K (Hartree): -403.12596
Free energy at 298.15 K (Hartree): -403.167654
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1917.8112035611
Atomization energy at 298.15 K (kcal/mol): -1930.4592749651
Atomization enthalpy at 298.15 K (kcal/mol): -1941.720551479
Atomization free energy at 298.15 K (kcal/mol): -1782.0057057811