Molecule SMILES: CC1=C(C)C(=O)CC1O
Rotational constants A, B, C (GHz): 2.26006, 1.53451, 0.96267
Dipole moment mu (Debye): 3.1834
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1226.7567
Zero-point vibrational energy (Hartree): 0.157256
Internal energy at 0 K (Hartree): -423.078371
Internal energy at 298.15 K (Hartree): -423.068577
Enthalpy at 298.15 K (Hartree): -423.067633
Free energy at 298.15 K (Hartree): -423.113563
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -1894.4992442111
Atomization energy at 298.15 K (kcal/mol): -1905.2403157641
Atomization enthalpy at 298.15 K (kcal/mol): -1915.909223782
Atomization free energy at 298.15 K (kcal/mol): -1767.0716190901