Molecule SMILES: OCC1C=CCC2CN12
Rotational constants A, B, C (GHz): 2.88416, 1.44119, 1.17919
Dipole moment mu (Debye): 1.3795
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1111.008
Zero-point vibrational energy (Hartree): 0.172478
Internal energy at 0 K (Hartree): -403.122402
Internal energy at 298.15 K (Hartree): -403.114151
Enthalpy at 298.15 K (Hartree): -403.113206
Free energy at 298.15 K (Hartree): -403.155258
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1909.8581544951
Atomization energy at 298.15 K (kcal/mol): -1922.456025179
Atomization enthalpy at 298.15 K (kcal/mol): -1933.717301693
Atomization free energy at 298.15 K (kcal/mol): -1774.2271042171