Molecule SMILES: CC1(OCCO1)C=O
Rotational constants A, B, C (GHz): 3.78308, 1.63134, 1.55766
Dipole moment mu (Debye): 3.512
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 884.4507
Zero-point vibrational energy (Hartree): 0.128564
Internal energy at 0 K (Hartree): -420.886641
Internal energy at 298.15 K (Hartree): -420.878556
Enthalpy at 298.15 K (Hartree): -420.877612
Free energy at 298.15 K (Hartree): -420.91978
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1541.7017617401
Atomization energy at 298.15 K (kcal/mol): -1550.848332924
Atomization enthalpy at 298.15 K (kcal/mol): -1559.738880436
Atomization free energy at 298.15 K (kcal/mol): -1435.227917147