Molecule SMILES: ON=C1CCC2COC12
Rotational constants A, B, C (GHz): 3.36306, 1.26853, 1.04756
Dipole moment mu (Debye): 2.1607
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1153.9871
Zero-point vibrational energy (Hartree): 0.148961
Internal energy at 0 K (Hartree): -439.036904
Internal energy at 298.15 K (Hartree): -439.029116
Enthalpy at 298.15 K (Hartree): -439.028172
Free energy at 298.15 K (Hartree): -439.06943
Heat capacity at 298.15 K (cal/mol K): 29.99
Atomization energy at 0 K (kcal/mol): -1719.874157164
Atomization energy at 298.15 K (kcal/mol): -1730.9848315181
Atomization enthalpy at 298.15 K (kcal/mol): -1741.060743531
Atomization free energy at 298.15 K (kcal/mol): -1597.1509670161