Molecule SMILES: CC1(O)CCOC1C=O
Rotational constants A, B, C (GHz): 2.22734, 1.56853, 1.15638
Dipole moment mu (Debye): 3.657
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1116.4573
Zero-point vibrational energy (Hartree): 0.157004
Internal energy at 0 K (Hartree): -460.173935
Internal energy at 298.15 K (Hartree): -460.164702
Enthalpy at 298.15 K (Hartree): -460.163758
Free energy at 298.15 K (Hartree): -460.208148
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1817.790661524
Atomization energy at 298.15 K (kcal/mol): -1828.883138117
Atomization enthalpy at 298.15 K (kcal/mol): -1839.552046135
Atomization free energy at 298.15 K (kcal/mol): -1689.49268142