Molecule SMILES: OC1CC1N1C=CC=C1
Rotational constants A, B, C (GHz): 3.62064, 1.24411, 1.08702
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1141.8796
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -401.955055
Internal energy at 298.15 K (Hartree): -401.946825
Enthalpy at 298.15 K (Hartree): -401.945881
Free energy at 298.15 K (Hartree): -401.988781
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1805.189025786
Atomization energy at 298.15 K (kcal/mol): -1816.022968671
Atomization enthalpy at 298.15 K (kcal/mol): -1826.098880684
Atomization free energy at 298.15 K (kcal/mol): -1683.4748701101