Molecule SMILES: CC1C(C)=CC2NC12C
Rotational constants A, B, C (GHz): 2.56354, 1.48896, 1.16066
Dipole moment mu (Debye): 1.4408
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1180.7594
Zero-point vibrational energy (Hartree): 0.193805
Internal energy at 0 K (Hartree): -367.213618
Internal energy at 298.15 K (Hartree): -367.204346
Enthalpy at 298.15 K (Hartree): -367.203402
Free energy at 298.15 K (Hartree): -367.246863
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -2103.4302482881
Atomization energy at 298.15 K (kcal/mol): -2117.1651652801
Atomization enthalpy at 298.15 K (kcal/mol): -2129.613061313
Atomization free energy at 298.15 K (kcal/mol): -1954.9283609111