Molecule SMILES: OCC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.54586, 1.50779, 1.44467
Dipole moment mu (Debye): 1.4313
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 931.6166
Zero-point vibrational energy (Hartree): 0.155267
Internal energy at 0 K (Hartree): -347.756819
Internal energy at 298.15 K (Hartree): -347.749765
Enthalpy at 298.15 K (Hartree): -347.74882
Free energy at 298.15 K (Hartree): -347.788123
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1733.246373954
Atomization energy at 298.15 K (kcal/mol): -1744.818267423
Atomization enthalpy at 298.15 K (kcal/mol): -1754.894179436
Atomization free energy at 298.15 K (kcal/mol): -1612.762135918