Molecule SMILES: CCCC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.19621, 1.20103, 0.9173
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1379.5293
Zero-point vibrational energy (Hartree): 0.180034
Internal energy at 0 K (Hartree): -424.223812
Internal energy at 298.15 K (Hartree): -424.213733
Enthalpy at 298.15 K (Hartree): -424.212789
Free energy at 298.15 K (Hartree): -424.259793
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1985.4221607661
Atomization energy at 298.15 K (kcal/mol): -1997.7614977421
Atomization enthalpy at 298.15 K (kcal/mol): -2009.61639777
Atomization free energy at 298.15 K (kcal/mol): -1845.1186784741