Molecule SMILES: OCCC1CC(C1)C=O
Rotational constants A, B, C (GHz): 5.97583, 0.59525, 0.57347
Dipole moment mu (Debye): 2.9521
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1904.611
Zero-point vibrational energy (Hartree): 0.180799
Internal energy at 0 K (Hartree): -424.219028
Internal energy at 298.15 K (Hartree): -424.208995
Enthalpy at 298.15 K (Hartree): -424.20805
Free energy at 298.15 K (Hartree): -424.255338
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -1982.4201577101
Atomization energy at 298.15 K (kcal/mol): -1994.7883601001
Atomization enthalpy at 298.15 K (kcal/mol): -2006.642632619
Atomization free energy at 298.15 K (kcal/mol): -1842.323125879