Molecule SMILES: O=CCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.39853, 1.09843, 1.04485
Dipole moment mu (Debye): 3.3402
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1159.3582
Zero-point vibrational energy (Hartree): 0.134623
Internal energy at 0 K (Hartree): -421.764413
Internal energy at 298.15 K (Hartree): -421.7567
Enthalpy at 298.15 K (Hartree): -421.755755
Free energy at 298.15 K (Hartree): -421.79769
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1697.8303935031
Atomization energy at 298.15 K (kcal/mol): -1708.1002057971
Atomization enthalpy at 298.15 K (kcal/mol): -1717.582494296
Atomization free energy at 298.15 K (kcal/mol): -1582.5720504191