Molecule SMILES: OCC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 2.57883, 1.3191, 1.07203
Dipole moment mu (Debye): 2.8735
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1204.0318
Zero-point vibrational energy (Hartree): 0.181819
Internal energy at 0 K (Hartree): -424.183902
Internal energy at 298.15 K (Hartree): -424.174635
Enthalpy at 298.15 K (Hartree): -424.173691
Free energy at 298.15 K (Hartree): -424.217962
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1960.3782765761
Atomization energy at 298.15 K (kcal/mol): -1973.2271508601
Atomization enthalpy at 298.15 K (kcal/mol): -1985.082050888
Atomization free energy at 298.15 K (kcal/mol): -1818.869349495