Molecule SMILES: C1CC1C1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.43082, 1.03311, 0.96433
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1290.4949
Zero-point vibrational energy (Hartree): 0.173064
Internal energy at 0 K (Hartree): -365.982322
Internal energy at 298.15 K (Hartree): -365.974562
Enthalpy at 298.15 K (Hartree): -365.973618
Free energy at 298.15 K (Hartree): -366.014935
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1958.6325465381
Atomization energy at 298.15 K (kcal/mol): -1971.5391516501
Atomization enthalpy at 298.15 K (kcal/mol): -1982.801055673
Atomization free energy at 298.15 K (kcal/mol): -1823.1050352451