Molecule SMILES: O=C1OC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.85547, 1.92638, 1.53193
Dipole moment mu (Debye): 4.198
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 895.6702
Zero-point vibrational energy (Hartree): 0.139514
Internal energy at 0 K (Hartree): -421.868325
Internal energy at 298.15 K (Hartree): -421.861952
Enthalpy at 298.15 K (Hartree): -421.861008
Free energy at 298.15 K (Hartree): -421.899036
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1763.0361087111
Atomization energy at 298.15 K (kcal/mol): -1774.146783065
Atomization enthalpy at 298.15 K (kcal/mol): -1783.629699073
Atomization free energy at 298.15 K (kcal/mol): -1646.1675775331