Molecule SMILES: CC1OC2C3NC3C=C12
Rotational constants A, B, C (GHz): 3.34696, 1.49078, 1.32458
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1020.7652
Zero-point vibrational energy (Hartree): 0.148975
Internal energy at 0 K (Hartree): -401.881985
Internal energy at 298.15 K (Hartree): -401.874658
Enthalpy at 298.15 K (Hartree): -401.873714
Free energy at 298.15 K (Hartree): -401.913631
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1759.336943156
Atomization energy at 298.15 K (kcal/mol): -1770.737526668
Atomization enthalpy at 298.15 K (kcal/mol): -1780.813438681
Atomization free energy at 298.15 K (kcal/mol): -1636.31756876