Molecule SMILES: CCCC1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.11288, 1.16833, 0.85084
Dipole moment mu (Debye): 3.2203
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1440.2201
Zero-point vibrational energy (Hartree): 0.178941
Internal energy at 0 K (Hartree): -424.225868
Internal energy at 298.15 K (Hartree): -424.215455
Enthalpy at 298.15 K (Hartree): -424.214511
Free energy at 298.15 K (Hartree): -424.261883
Heat capacity at 298.15 K (cal/mol K): 37.031
Atomization energy at 0 K (kcal/mol): -1986.7123192701
Atomization energy at 298.15 K (kcal/mol): -1998.8420682401
Atomization enthalpy at 298.15 K (kcal/mol): -2010.6969682681
Atomization free energy at 298.15 K (kcal/mol): -1846.4301722841