Molecule SMILES: CC1OC11C(C)NC1=O
Rotational constants A, B, C (GHz): 2.21473, 1.57562, 1.07277
Dipole moment mu (Debye): 4.4362
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1158.6853
Zero-point vibrational energy (Hartree): 0.145767
Internal energy at 0 K (Hartree): -439.090691
Internal energy at 298.15 K (Hartree): -439.081506
Enthalpy at 298.15 K (Hartree): -439.080562
Free energy at 298.15 K (Hartree): -439.124646
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1753.6259837471
Atomization energy at 298.15 K (kcal/mol): -1763.860028028
Atomization enthalpy at 298.15 K (kcal/mol): -1773.935940041
Atomization free energy at 298.15 K (kcal/mol): -1631.7995039601