Molecule SMILES: OCC1CCC2CC12O
Rotational constants A, B, C (GHz): 2.43163, 1.3614, 1.03306
Dipole moment mu (Debye): 2.2008
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1219.9702
Zero-point vibrational energy (Hartree): 0.182819
Internal energy at 0 K (Hartree): -424.218775
Internal energy at 298.15 K (Hartree): -424.209742
Enthalpy at 298.15 K (Hartree): -424.208798
Free energy at 298.15 K (Hartree): -424.252223
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1982.2613979331
Atomization energy at 298.15 K (kcal/mol): -1995.257109323
Atomization enthalpy at 298.15 K (kcal/mol): -2007.112009351
Atomization free energy at 298.15 K (kcal/mol): -1840.368435344