Molecule SMILES: CCC1C2COCC12O
Rotational constants A, B, C (GHz): 2.26745, 1.4187, 1.12578
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1201.0806
Zero-point vibrational energy (Hartree): 0.182506
Internal energy at 0 K (Hartree): -424.214878
Internal energy at 298.15 K (Hartree): -424.205842
Enthalpy at 298.15 K (Hartree): -424.204898
Free energy at 298.15 K (Hartree): -424.248416
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1979.8159953601
Atomization energy at 298.15 K (kcal/mol): -1992.8098242231
Atomization enthalpy at 298.15 K (kcal/mol): -2004.6647242511
Atomization free energy at 298.15 K (kcal/mol): -1837.9795085811