Molecule SMILES: OC1CC2(COC2=N)C1
Rotational constants A, B, C (GHz): 2.89252, 1.49517, 1.17563
Dipole moment mu (Debye): 3.2822
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1064.7167
Zero-point vibrational energy (Hartree): 0.148542
Internal energy at 0 K (Hartree): -439.071178
Internal energy at 298.15 K (Hartree): -439.06336
Enthalpy at 298.15 K (Hartree): -439.062416
Free energy at 298.15 K (Hartree): -439.103376
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1741.38140063
Atomization energy at 298.15 K (kcal/mol): -1752.473249714
Atomization enthalpy at 298.15 K (kcal/mol): -1762.549161727
Atomization free energy at 298.15 K (kcal/mol): -1618.4523875301