Molecule SMILES: ON=C1C2CC1COC2
Rotational constants A, B, C (GHz): 3.02374, 1.33121, 1.25414
Dipole moment mu (Debye): 0.7539
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1072.0662
Zero-point vibrational energy (Hartree): 0.149269
Internal energy at 0 K (Hartree): -439.023881
Internal energy at 298.15 K (Hartree): -439.016253
Enthalpy at 298.15 K (Hartree): -439.015309
Free energy at 298.15 K (Hartree): -439.055936
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1711.7021074571
Atomization energy at 298.15 K (kcal/mol): -1722.913183251
Atomization enthalpy at 298.15 K (kcal/mol): -1732.989095264
Atomization free energy at 298.15 K (kcal/mol): -1588.68336057