Molecule SMILES: OCC1=C2CCC2CC1
Rotational constants A, B, C (GHz): 2.43904, 1.48329, 0.98479
Dipole moment mu (Debye): 1.2784
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1238.7909
Zero-point vibrational energy (Hartree): 0.183383
Internal energy at 0 K (Hartree): -387.071973
Internal energy at 298.15 K (Hartree): -387.063258
Enthalpy at 298.15 K (Hartree): -387.062314
Free energy at 298.15 K (Hartree): -387.105514
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -2026.8176744781
Atomization energy at 298.15 K (kcal/mol): -2040.013561239
Atomization enthalpy at 298.15 K (kcal/mol): -2051.868461267
Atomization free energy at 298.15 K (kcal/mol): -1885.239093898