Molecule SMILES: CC1(OCC1CO)C=O
Rotational constants A, B, C (GHz): 2.37151, 1.13884, 1.08244
Dipole moment mu (Debye): 3.0821
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1244.6019
Zero-point vibrational energy (Hartree): 0.156125
Internal energy at 0 K (Hartree): -460.145119
Internal energy at 298.15 K (Hartree): -460.135161
Enthalpy at 298.15 K (Hartree): -460.134217
Free energy at 298.15 K (Hartree): -460.180719
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -1799.7083621801
Atomization energy at 298.15 K (kcal/mol): -1810.3458947481
Atomization enthalpy at 298.15 K (kcal/mol): -1821.014802766
Atomization free energy at 298.15 K (kcal/mol): -1672.280737059