Molecule SMILES: OC12C3C1C1(O)C3CC21
Rotational constants A, B, C (GHz): 2.98184, 1.70055, 1.51293
Dipole moment mu (Debye): 2.322
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 922.5851
Zero-point vibrational energy (Hartree): 0.13548
Internal energy at 0 K (Hartree): -421.741274
Internal energy at 298.15 K (Hartree): -421.734056
Enthalpy at 298.15 K (Hartree): -421.733112
Free energy at 298.15 K (Hartree): -421.772275
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1683.310462752
Atomization energy at 298.15 K (kcal/mol): -1693.890892001
Atomization enthalpy at 298.15 K (kcal/mol): -1703.373808009
Atomization free energy at 298.15 K (kcal/mol): -1566.623909184