Molecule SMILES: CC1CC1C1=CNC=C1
Rotational constants A, B, C (GHz): 3.4999, 1.07731, 1.01657
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1272.6107
Zero-point vibrational energy (Hartree): 0.172642
Internal energy at 0 K (Hartree): -366.039566
Internal energy at 298.15 K (Hartree): -366.031036
Enthalpy at 298.15 K (Hartree): -366.030092
Free energy at 298.15 K (Hartree): -366.073379
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1994.553671734
Atomization energy at 298.15 K (kcal/mol): -2006.9770949161
Atomization enthalpy at 298.15 K (kcal/mol): -2018.238998939
Atomization free energy at 298.15 K (kcal/mol): -1859.7791712411