Molecule SMILES: C1OC1C12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.10047, 1.28191, 1.20814
Dipole moment mu (Debye): 1.562
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1063.7048
Zero-point vibrational energy (Hartree): 0.148696
Internal energy at 0 K (Hartree): -401.8507
Internal energy at 298.15 K (Hartree): -401.843573
Enthalpy at 298.15 K (Hartree): -401.842629
Free energy at 298.15 K (Hartree): -401.882551
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1739.7053240911
Atomization energy at 298.15 K (kcal/mol): -1751.2314094031
Atomization enthalpy at 298.15 K (kcal/mol): -1761.307321416
Atomization free energy at 298.15 K (kcal/mol): -1616.81458904