Molecule SMILES: CC1(COC1=N)C(N)=O
Rotational constants A, B, C (GHz): 2.32304, 1.51873, 1.28954
Dipole moment mu (Debye): 1.3236
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1054.7254
Zero-point vibrational energy (Hartree): 0.135833
Internal energy at 0 K (Hartree): -455.184025
Internal energy at 298.15 K (Hartree): -455.175096
Enthalpy at 298.15 K (Hartree): -455.174152
Free energy at 298.15 K (Hartree): -455.217797
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1663.5897374091
Atomization energy at 298.15 K (kcal/mol): -1673.095243741
Atomization enthalpy at 298.15 K (kcal/mol): -1682.578159749
Atomization free energy at 298.15 K (kcal/mol): -1548.0257974421