Molecule SMILES: COC(C)C1CN1C=O
Rotational constants A, B, C (GHz): 2.94114, 0.91875, 0.86211
Dipole moment mu (Debye): 3.352
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1446.0239
Zero-point vibrational energy (Hartree): 0.168178
Internal energy at 0 K (Hartree): -440.265766
Internal energy at 298.15 K (Hartree): -440.255581
Enthalpy at 298.15 K (Hartree): -440.254637
Free energy at 298.15 K (Hartree): -440.30183
Heat capacity at 298.15 K (cal/mol K): 35.548
Atomization energy at 0 K (kcal/mol): -1863.1445020081
Atomization energy at 298.15 K (kcal/mol): -1874.5281427771
Atomization enthalpy at 298.15 K (kcal/mol): -1885.7900468
Atomization free energy at 298.15 K (kcal/mol): -1729.2704769301