Molecule SMILES: OCCCC(O)C1CC1
Rotational constants A, B, C (GHz): 4.16554, 0.60042, 0.55211
Dipole moment mu (Debye): 2.7774
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 2033.8422
Zero-point vibrational energy (Hartree): 0.203706
Internal energy at 0 K (Hartree): -425.405576
Internal energy at 298.15 K (Hartree): -425.394611
Enthalpy at 298.15 K (Hartree): -425.393666
Free energy at 298.15 K (Hartree): -425.442727
Heat capacity at 298.15 K (cal/mol K): 39.175
Atomization energy at 0 K (kcal/mol): -2099.1380867281
Atomization energy at 298.15 K (kcal/mol): -2112.6985562181
Atomization enthalpy at 298.15 K (kcal/mol): -2125.738820747
Atomization free energy at 298.15 K (kcal/mol): -1946.1978281941