Molecule SMILES: CC12C3C4C1OC4C23O
Rotational constants A, B, C (GHz): 2.55352, 1.98941, 1.64089
Dipole moment mu (Debye): 0.9773
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 894.3601
Zero-point vibrational energy (Hartree): 0.135421
Internal energy at 0 K (Hartree): -421.738261
Internal energy at 298.15 K (Hartree): -421.730996
Enthalpy at 298.15 K (Hartree): -421.730052
Free energy at 298.15 K (Hartree): -421.769503
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1681.4197781351
Atomization energy at 298.15 K (kcal/mol): -1691.9707144611
Atomization enthalpy at 298.15 K (kcal/mol): -1701.453630469
Atomization free energy at 298.15 K (kcal/mol): -1564.884454236