Molecule SMILES: O=CC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.96602, 1.1069, 1.05873
Dipole moment mu (Debye): 3.9892
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1160.2324
Zero-point vibrational energy (Hartree): 0.136164
Internal energy at 0 K (Hartree): -421.767632
Internal energy at 298.15 K (Hartree): -421.760386
Enthalpy at 298.15 K (Hartree): -421.759442
Free energy at 298.15 K (Hartree): -421.799576
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1699.8503449741
Atomization energy at 298.15 K (kcal/mol): -1710.4132039711
Atomization enthalpy at 298.15 K (kcal/mol): -1719.896119979
Atomization free energy at 298.15 K (kcal/mol): -1583.7555323931