Molecule SMILES: CC12NC(C=C1)C1OC21
Rotational constants A, B, C (GHz): 2.65298, 1.988, 1.70353
Dipole moment mu (Debye): 1.3172
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 890.554
Zero-point vibrational energy (Hartree): 0.149184
Internal energy at 0 K (Hartree): -401.901862
Internal energy at 298.15 K (Hartree): -401.895006
Enthalpy at 298.15 K (Hartree): -401.894061
Free energy at 298.15 K (Hartree): -401.932491
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1771.809939549
Atomization energy at 298.15 K (kcal/mol): -1783.5060798001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.581364304
Atomization free energy at 298.15 K (kcal/mol): -1648.1523885001