Molecule SMILES: CCC12OC3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.97355, 1.41615, 1.15198
Dipole moment mu (Debye): 1.6713
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1092.4557
Zero-point vibrational energy (Hartree): 0.134282
Internal energy at 0 K (Hartree): -421.755745
Internal energy at 298.15 K (Hartree): -421.74786
Enthalpy at 298.15 K (Hartree): -421.746916
Free energy at 298.15 K (Hartree): -421.788459
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1692.3911454911
Atomization energy at 298.15 K (kcal/mol): -1702.553026237
Atomization enthalpy at 298.15 K (kcal/mol): -1712.035942245
Atomization free energy at 298.15 K (kcal/mol): -1576.77951484