Molecule SMILES: CC1CCC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.35243, 1.3017, 0.99667
Dipole moment mu (Debye): 2.5534
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1292.8242
Zero-point vibrational energy (Hartree): 0.20686
Internal energy at 0 K (Hartree): -425.452672
Internal energy at 298.15 K (Hartree): -425.443393
Enthalpy at 298.15 K (Hartree): -425.442449
Free energy at 298.15 K (Hartree): -425.485977
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -2128.6912505921
Atomization energy at 298.15 K (kcal/mol): -2143.3097002561
Atomization enthalpy at 298.15 K (kcal/mol): -2156.3505922941
Atomization free energy at 298.15 K (kcal/mol): -1973.337592444