Molecule SMILES: CCC1COC1(C)C=O
Rotational constants A, B, C (GHz): 2.67911, 1.0817, 1.00779
Dipole moment mu (Debye): 3.7465
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1329.009
Zero-point vibrational energy (Hartree): 0.179574
Internal energy at 0 K (Hartree): -424.222392
Internal energy at 298.15 K (Hartree): -424.212268
Enthalpy at 298.15 K (Hartree): -424.211324
Free energy at 298.15 K (Hartree): -424.257914
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1984.5310979861
Atomization energy at 298.15 K (kcal/mol): -1996.842197057
Atomization enthalpy at 298.15 K (kcal/mol): -2008.697097085
Atomization free energy at 298.15 K (kcal/mol): -1843.9395890631