Molecule SMILES: CCC(C=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.16113, 1.28081, 0.9528
Dipole moment mu (Debye): 2.3419
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1326.6809
Zero-point vibrational energy (Hartree): 0.178913
Internal energy at 0 K (Hartree): -424.220265
Internal energy at 298.15 K (Hartree): -424.209829
Enthalpy at 298.15 K (Hartree): -424.208885
Free energy at 298.15 K (Hartree): -424.256629
Heat capacity at 298.15 K (cal/mol K): 37.147
Atomization energy at 0 K (kcal/mol): -1983.1963863431
Atomization energy at 298.15 K (kcal/mol): -1995.3117026061
Atomization enthalpy at 298.15 K (kcal/mol): -2007.1666026341
Atomization free energy at 298.15 K (kcal/mol): -1843.133239998