Molecule SMILES: CCCC1(OC1C)C=O
Rotational constants A, B, C (GHz): 1.91694, 1.2095, 0.86414
Dipole moment mu (Debye): 2.4979
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1446.07
Zero-point vibrational energy (Hartree): 0.178993
Internal energy at 0 K (Hartree): -424.23062
Internal energy at 298.15 K (Hartree): -424.220146
Enthalpy at 298.15 K (Hartree): -424.219202
Free energy at 298.15 K (Hartree): -424.266751
Heat capacity at 298.15 K (cal/mol K): 37.166
Atomization energy at 0 K (kcal/mol): -1989.6942420381
Atomization energy at 298.15 K (kcal/mol): -2001.785712959
Atomization enthalpy at 298.15 K (kcal/mol): -2013.640612987
Atomization free energy at 298.15 K (kcal/mol): -1849.484886096