Molecule SMILES: CCC(C)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.96329, 1.14727, 0.7744
Dipole moment mu (Debye): 3.5805
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1497.8846
Zero-point vibrational energy (Hartree): 0.178104
Internal energy at 0 K (Hartree): -424.247436
Internal energy at 298.15 K (Hartree): -424.236427
Enthalpy at 298.15 K (Hartree): -424.235483
Free energy at 298.15 K (Hartree): -424.28486
Heat capacity at 298.15 K (cal/mol K): 37.953
Atomization energy at 0 K (kcal/mol): -2000.2464333821
Atomization energy at 298.15 K (kcal/mol): -2012.0021869881
Atomization enthalpy at 298.15 K (kcal/mol): -2023.857087016
Atomization free energy at 298.15 K (kcal/mol): -1860.8484465771