Molecule SMILES: OC1CC2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.04054, 1.82539, 1.4893
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 918.3051
Zero-point vibrational energy (Hartree): 0.150656
Internal energy at 0 K (Hartree): -401.931489
Internal energy at 298.15 K (Hartree): -401.924674
Enthalpy at 298.15 K (Hartree): -401.92373
Free energy at 298.15 K (Hartree): -401.962338
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1790.4011486921
Atomization energy at 298.15 K (kcal/mol): -1802.123016812
Atomization enthalpy at 298.15 K (kcal/mol): -1812.198928825
Atomization free energy at 298.15 K (kcal/mol): -1666.881649623