Molecule SMILES: CCC12CC1OCCO2
Rotational constants A, B, C (GHz): 3.08438, 1.30729, 1.09071
Dipole moment mu (Debye): 0.4695
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1197.0036
Zero-point vibrational energy (Hartree): 0.182454
Internal energy at 0 K (Hartree): -424.205851
Internal energy at 298.15 K (Hartree): -424.197137
Enthalpy at 298.15 K (Hartree): -424.196193
Free energy at 298.15 K (Hartree): -424.239118
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1974.1514716171
Atomization energy at 298.15 K (kcal/mol): -1987.3473583781
Atomization enthalpy at 298.15 K (kcal/mol): -1999.202258406
Atomization free energy at 298.15 K (kcal/mol): -1832.1449298991