Molecule SMILES: COCC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.66268, 0.89882, 0.8546
Dipole moment mu (Debye): 3.4275
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1398.0038
Zero-point vibrational energy (Hartree): 0.146343
Internal energy at 0 K (Hartree): -439.041853
Internal energy at 298.15 K (Hartree): -439.03304
Enthalpy at 298.15 K (Hartree): -439.032095
Free energy at 298.15 K (Hartree): -439.076154
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1722.9796992051
Atomization energy at 298.15 K (kcal/mol): -1733.4471768341
Atomization enthalpy at 298.15 K (kcal/mol): -1743.522461338
Atomization free energy at 298.15 K (kcal/mol): -1601.3703375321