Molecule SMILES: O=C1OCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.96767, 1.7588, 1.35773
Dipole moment mu (Debye): 4.4856
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 953.3446
Zero-point vibrational energy (Hartree): 0.138835
Internal energy at 0 K (Hartree): -421.788333
Internal energy at 298.15 K (Hartree): -421.781856
Enthalpy at 298.15 K (Hartree): -421.780911
Free energy at 298.15 K (Hartree): -421.819094
Heat capacity at 298.15 K (cal/mol K): 26.593
Atomization energy at 0 K (kcal/mol): -1712.8404087831
Atomization energy at 298.15 K (kcal/mol): -1723.885822201
Atomization enthalpy at 298.15 K (kcal/mol): -1733.3681107
Atomization free energy at 298.15 K (kcal/mol): -1596.003253055