Molecule SMILES: O=CC1CCOCC1=O
Rotational constants A, B, C (GHz): 2.46326, 1.44075, 0.97097
Dipole moment mu (Debye): 2.9086
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1172.7946
Zero-point vibrational energy (Hartree): 0.135135
Internal energy at 0 K (Hartree): -458.988176
Internal energy at 298.15 K (Hartree): -458.979818
Enthalpy at 298.15 K (Hartree): -458.978874
Free energy at 298.15 K (Hartree): -459.022238
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1701.5678371071
Atomization energy at 298.15 K (kcal/mol): -1711.432278587
Atomization enthalpy at 298.15 K (kcal/mol): -1720.915194595
Atomization free energy at 298.15 K (kcal/mol): -1586.5460649161