Molecule SMILES: CC12COCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.29205, 1.86437, 1.32049
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1016.1071
Zero-point vibrational energy (Hartree): 0.148585
Internal energy at 0 K (Hartree): -439.097962
Internal energy at 298.15 K (Hartree): -439.090192
Enthalpy at 298.15 K (Hartree): -439.089248
Free energy at 298.15 K (Hartree): -439.130043
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1758.1886016861
Atomization energy at 298.15 K (kcal/mol): -1769.310571202
Atomization enthalpy at 298.15 K (kcal/mol): -1779.386483215
Atomization free energy at 298.15 K (kcal/mol): -1635.1861700331