Molecule SMILES: CC1C(O)CCOC1=O
Rotational constants A, B, C (GHz): 2.29286, 1.57595, 1.07877
Dipole moment mu (Debye): 4.9053
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1137.7338
Zero-point vibrational energy (Hartree): 0.159581
Internal energy at 0 K (Hartree): -460.204872
Internal energy at 298.15 K (Hartree): -460.195995
Enthalpy at 298.15 K (Hartree): -460.195051
Free energy at 298.15 K (Hartree): -460.238483
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1837.2039074571
Atomization energy at 298.15 K (kcal/mol): -1848.519777254
Atomization enthalpy at 298.15 K (kcal/mol): -1859.188685272
Atomization free energy at 298.15 K (kcal/mol): -1708.5281669351