Molecule SMILES: OCC1(O)CCC11CO1
Rotational constants A, B, C (GHz): 2.69277, 1.29163, 1.1768
Dipole moment mu (Debye): 3.8652
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1139.0982
Zero-point vibrational energy (Hartree): 0.157172
Internal energy at 0 K (Hartree): -460.117246
Internal energy at 298.15 K (Hartree): -460.1081
Enthalpy at 298.15 K (Hartree): -460.107156
Free energy at 298.15 K (Hartree): -460.151076
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1782.2178038231
Atomization energy at 298.15 K (kcal/mol): -1793.364873699
Atomization enthalpy at 298.15 K (kcal/mol): -1804.033781717
Atomization free energy at 298.15 K (kcal/mol): -1653.679487772