Molecule SMILES: CCC1(O)COC1C=O
Rotational constants A, B, C (GHz): 2.10758, 1.35781, 1.09271
Dipole moment mu (Debye): 1.9094
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1205.7124
Zero-point vibrational energy (Hartree): 0.155815
Internal energy at 0 K (Hartree): -460.149076
Internal energy at 298.15 K (Hartree): -460.139284
Enthalpy at 298.15 K (Hartree): -460.13834
Free energy at 298.15 K (Hartree): -460.184147
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1802.1914152931
Atomization energy at 298.15 K (kcal/mol): -1812.933114355
Atomization enthalpy at 298.15 K (kcal/mol): -1823.602022373
Atomization free energy at 298.15 K (kcal/mol): -1674.431837911