Molecule SMILES: CC12OC(=N)C3CC1C23
Rotational constants A, B, C (GHz): 2.82638, 1.83136, 1.32834
Dipole moment mu (Debye): 3.2078
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 988.2327
Zero-point vibrational energy (Hartree): 0.149301
Internal energy at 0 K (Hartree): -401.941245
Internal energy at 298.15 K (Hartree): -401.934037
Enthalpy at 298.15 K (Hartree): -401.933093
Free energy at 298.15 K (Hartree): -401.972523
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1796.523126496
Atomization energy at 298.15 K (kcal/mol): -1807.998383579
Atomization enthalpy at 298.15 K (kcal/mol): -1818.074295592
Atomization free energy at 298.15 K (kcal/mol): -1673.272828788