Molecule SMILES: OC1CC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 3.95593, 1.23707, 1.14833
Dipole moment mu (Debye): 2.9332
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1102.0536
Zero-point vibrational energy (Hartree): 0.149317
Internal energy at 0 K (Hartree): -401.876024
Internal energy at 298.15 K (Hartree): -401.868764
Enthalpy at 298.15 K (Hartree): -401.86782
Free energy at 298.15 K (Hartree): -401.907641
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1755.596362007
Atomization energy at 298.15 K (kcal/mol): -1767.0389886221
Atomization enthalpy at 298.15 K (kcal/mol): -1777.114900635
Atomization free energy at 298.15 K (kcal/mol): -1632.5587898501