Molecule SMILES: CC(C1CC1)C(=O)CO
Rotational constants A, B, C (GHz): 2.55342, 1.02321, 0.84626
Dipole moment mu (Debye): 2.9927
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1444.227
Zero-point vibrational energy (Hartree): 0.18028
Internal energy at 0 K (Hartree): -424.231701
Internal energy at 298.15 K (Hartree): -424.22157
Enthalpy at 298.15 K (Hartree): -424.220626
Free energy at 298.15 K (Hartree): -424.26776
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -1990.3725792671
Atomization energy at 298.15 K (kcal/mol): -2002.6792857751
Atomization enthalpy at 298.15 K (kcal/mol): -2014.534185803
Atomization free energy at 298.15 K (kcal/mol): -1850.1180426771