Molecule SMILES: CC1(CCO)CCC1O
Rotational constants A, B, C (GHz): 2.86999, 0.89418, 0.84456
Dipole moment mu (Debye): 1.2618
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1500.1335
Zero-point vibrational energy (Hartree): 0.203731
Internal energy at 0 K (Hartree): -425.410307
Internal energy at 298.15 K (Hartree): -425.399666
Enthalpy at 298.15 K (Hartree): -425.398722
Free energy at 298.15 K (Hartree): -425.445931
Heat capacity at 298.15 K (cal/mol K): 39.3
Atomization energy at 0 K (kcal/mol): -2102.1068318071
Atomization energy at 298.15 K (kcal/mol): -2115.8706142131
Atomization enthalpy at 298.15 K (kcal/mol): -2128.9115062511
Atomization free energy at 298.15 K (kcal/mol): -1948.20836703