Molecule SMILES: ON=C1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.99337, 1.32023, 1.18258
Dipole moment mu (Debye): 1.7953
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1036.694
Zero-point vibrational energy (Hartree): 0.125057
Internal energy at 0 K (Hartree): -437.807467
Internal energy at 298.15 K (Hartree): -437.800566
Enthalpy at 298.15 K (Hartree): -437.799622
Free energy at 298.15 K (Hartree): -437.838734
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1576.242994645
Atomization energy at 298.15 K (kcal/mol): -1586.133163994
Atomization enthalpy at 298.15 K (kcal/mol): -1595.023083997
Atomization free energy at 298.15 K (kcal/mol): -1466.100732438