Molecule SMILES: C1C(=NO)C2(N1)COC2
Rotational constants A, B, C (GHz): 2.95101, 1.21593, 0.99413
Dipole moment mu (Debye): 2.0704
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1197.7537
Zero-point vibrational energy (Hartree): 0.135298
Internal energy at 0 K (Hartree): -455.044384
Internal energy at 298.15 K (Hartree): -455.035927
Enthalpy at 298.15 K (Hartree): -455.034983
Free energy at 298.15 K (Hartree): -455.078043
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -1575.96375314
Atomization energy at 298.15 K (kcal/mol): -1585.76544372
Atomization enthalpy at 298.15 K (kcal/mol): -1595.248359728
Atomization free energy at 298.15 K (kcal/mol): -1460.328904656