Molecule SMILES: CC1(CO)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.17899, 1.41499, 1.3112
Dipole moment mu (Debye): 2.9785
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1042.1254
Zero-point vibrational energy (Hartree): 0.15827
Internal energy at 0 K (Hartree): -422.948541
Internal energy at 298.15 K (Hartree): -422.940329
Enthalpy at 298.15 K (Hartree): -422.939385
Free energy at 298.15 K (Hartree): -422.980963
Heat capacity at 298.15 K (cal/mol K): 32.245
Atomization energy at 0 K (kcal/mol): -1813.029750741
Atomization energy at 298.15 K (kcal/mol): -1824.7635415321
Atomization enthalpy at 298.15 K (kcal/mol): -1835.43244955
Atomization free energy at 298.15 K (kcal/mol): -1683.86392569