Molecule SMILES: C1OC2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.43006, 1.89959, 1.88805
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 824.6116
Zero-point vibrational energy (Hartree): 0.152991
Internal energy at 0 K (Hartree): -401.940559
Internal energy at 298.15 K (Hartree): -401.934932
Enthalpy at 298.15 K (Hartree): -401.933988
Free energy at 298.15 K (Hartree): -401.970221
Heat capacity at 298.15 K (cal/mol K): 24.689
Atomization energy at 0 K (kcal/mol): -1796.0926553221
Atomization energy at 298.15 K (kcal/mol): -1808.5600041341
Atomization enthalpy at 298.15 K (kcal/mol): -1818.635916147
Atomization free energy at 298.15 K (kcal/mol): -1671.82830307