Molecule SMILES: CC1OC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 3.72526, 1.34639, 1.27737
Dipole moment mu (Debye): 2.0634
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1058.2917
Zero-point vibrational energy (Hartree): 0.148201
Internal energy at 0 K (Hartree): -401.868495
Internal energy at 298.15 K (Hartree): -401.86105
Enthalpy at 298.15 K (Hartree): -401.860106
Free energy at 298.15 K (Hartree): -401.900428
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1750.871846746
Atomization energy at 298.15 K (kcal/mol): -1762.198384196
Atomization enthalpy at 298.15 K (kcal/mol): -1772.274296209
Atomization free energy at 298.15 K (kcal/mol): -1628.032567433