Molecule SMILES: C1C2CC1C1=CNC=C21
Rotational constants A, B, C (GHz): 4.0215, 1.55256, 1.34884
Dipole moment mu (Debye): 1.1998
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 974.9777
Zero-point vibrational energy (Hartree): 0.152418
Internal energy at 0 K (Hartree): -364.810192
Internal energy at 298.15 K (Hartree): -364.803768
Enthalpy at 298.15 K (Hartree): -364.802824
Free energy at 298.15 K (Hartree): -364.840643
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1850.962042282
Atomization energy at 298.15 K (kcal/mol): -1862.9298939301
Atomization enthalpy at 298.15 K (kcal/mol): -1873.005805943
Atomization free energy at 298.15 K (kcal/mol): -1727.4488183031