Molecule SMILES: OC1C2CCC12OC=O
Rotational constants A, B, C (GHz): 3.18741, 1.11278, 0.96823
Dipole moment mu (Debye): 4.4865
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1230.6029
Zero-point vibrational energy (Hartree): 0.134555
Internal energy at 0 K (Hartree): -458.944164
Internal energy at 298.15 K (Hartree): -458.935626
Enthalpy at 298.15 K (Hartree): -458.934681
Free energy at 298.15 K (Hartree): -458.977721
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1673.9499109991
Atomization energy at 298.15 K (kcal/mol): -1683.7014008591
Atomization enthalpy at 298.15 K (kcal/mol): -1693.1836893581
Atomization free energy at 298.15 K (kcal/mol): -1558.6112467631