Molecule SMILES: ON=C1CC2OCCC12
Rotational constants A, B, C (GHz): 3.48763, 1.18353, 1.05267
Dipole moment mu (Debye): 0.7972
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1167.7802
Zero-point vibrational energy (Hartree): 0.148376
Internal energy at 0 K (Hartree): -439.037868
Internal energy at 298.15 K (Hartree): -439.029986
Enthalpy at 298.15 K (Hartree): -439.029042
Free energy at 298.15 K (Hartree): -439.070639
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1720.47907584
Atomization energy at 298.15 K (kcal/mol): -1731.530764348
Atomization enthalpy at 298.15 K (kcal/mol): -1741.606676361
Atomization free energy at 298.15 K (kcal/mol): -1597.9096253971