Molecule SMILES: ON=C1C2CC1OC2
Rotational constants A, B, C (GHz): 4.30838, 1.6281, 1.58404
Dipole moment mu (Debye): 1.5306
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 850.8724
Zero-point vibrational energy (Hartree): 0.119802
Internal energy at 0 K (Hartree): -399.716892
Internal energy at 298.15 K (Hartree): -399.710318
Enthalpy at 298.15 K (Hartree): -399.709374
Free energy at 298.15 K (Hartree): -399.747567
Heat capacity at 298.15 K (cal/mol K): 25.602
Atomization energy at 0 K (kcal/mol): -1423.254417918
Atomization energy at 298.15 K (kcal/mol): -1432.460602457
Atomization enthalpy at 298.15 K (kcal/mol): -1440.758153964
Atomization free energy at 298.15 K (kcal/mol): -1321.867788788