Molecule SMILES: C1OC2CC3NC3C=C12
Rotational constants A, B, C (GHz): 3.65236, 1.46015, 1.15928
Dipole moment mu (Debye): 2.4394
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1053.8801
Zero-point vibrational energy (Hartree): 0.150509
Internal energy at 0 K (Hartree): -401.901331
Internal energy at 298.15 K (Hartree): -401.894408
Enthalpy at 298.15 K (Hartree): -401.893464
Free energy at 298.15 K (Hartree): -401.93255
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1771.4767322701
Atomization energy at 298.15 K (kcal/mol): -1783.1308294181
Atomization enthalpy at 298.15 K (kcal/mol): -1793.206741431
Atomization free energy at 298.15 K (kcal/mol): -1648.1894115311