Molecule SMILES: C1C2CC3=C(NC=C3)C12
Rotational constants A, B, C (GHz): 3.80497, 1.55165, 1.20886
Dipole moment mu (Debye): 1.6682
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1025.915
Zero-point vibrational energy (Hartree): 0.151938
Internal energy at 0 K (Hartree): -364.840779
Internal energy at 298.15 K (Hartree): -364.834066
Enthalpy at 298.15 K (Hartree): -364.833122
Free energy at 298.15 K (Hartree): -364.871543
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1870.155660065
Atomization energy at 298.15 K (kcal/mol): -1881.9421616121
Atomization enthalpy at 298.15 K (kcal/mol): -1892.018073625
Atomization free energy at 298.15 K (kcal/mol): -1746.838846403