Molecule SMILES: OC1C2C3CC=C1C23O
Rotational constants A, B, C (GHz): 2.63739, 1.75367, 1.38057
Dipole moment mu (Debye): 1.8743
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 967.1997
Zero-point vibrational energy (Hartree): 0.134837
Internal energy at 0 K (Hartree): -421.713402
Internal energy at 298.15 K (Hartree): -421.705556
Enthalpy at 298.15 K (Hartree): -421.704612
Free energy at 298.15 K (Hartree): -421.745248
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1665.820531904
Atomization energy at 298.15 K (kcal/mol): -1676.006885501
Atomization enthalpy at 298.15 K (kcal/mol): -1685.489801509
Atomization free energy at 298.15 K (kcal/mol): -1549.664223441