Molecule SMILES: CCC12CCC(CO1)O2
Rotational constants A, B, C (GHz): 3.02897, 1.48723, 1.31411
Dipole moment mu (Debye): 1.4609
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1081.9466
Zero-point vibrational energy (Hartree): 0.184206
Internal energy at 0 K (Hartree): -424.251494
Internal energy at 298.15 K (Hartree): -424.243384
Enthalpy at 298.15 K (Hartree): -424.24244
Free energy at 298.15 K (Hartree): -424.284038
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -2002.7928649041
Atomization energy at 298.15 K (kcal/mol): -2016.3677671011
Atomization enthalpy at 298.15 K (kcal/mol): -2028.222667129
Atomization free energy at 298.15 K (kcal/mol): -1860.3326341791