Molecule SMILES: CC1CCC1(CO)CO
Rotational constants A, B, C (GHz): 2.21834, 1.20833, 1.13001
Dipole moment mu (Debye): 3.1861
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1275.0124
Zero-point vibrational energy (Hartree): 0.204974
Internal energy at 0 K (Hartree): -425.41108
Internal energy at 298.15 K (Hartree): -425.400926
Enthalpy at 298.15 K (Hartree): -425.399982
Free energy at 298.15 K (Hartree): -425.445739
Heat capacity at 298.15 K (cal/mol K): 38.396
Atomization energy at 0 K (kcal/mol): -2102.5918962641
Atomization energy at 298.15 K (kcal/mol): -2116.6612755531
Atomization enthalpy at 298.15 K (kcal/mol): -2129.7021675911
Atomization free energy at 298.15 K (kcal/mol): -1948.0878853021