Molecule SMILES: CC1C(OC1=N)C(N)=O
Rotational constants A, B, C (GHz): 2.72192, 1.27582, 0.94977
Dipole moment mu (Debye): 1.9155
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1223.6986
Zero-point vibrational energy (Hartree): 0.135384
Internal energy at 0 K (Hartree): -455.184225
Internal energy at 298.15 K (Hartree): -455.1751
Enthalpy at 298.15 K (Hartree): -455.174155
Free energy at 298.15 K (Hartree): -455.218781
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1663.7152392091
Atomization energy at 298.15 K (kcal/mol): -1673.097753777
Atomization enthalpy at 298.15 K (kcal/mol): -1682.580042276
Atomization free energy at 298.15 K (kcal/mol): -1548.643266298