Molecule SMILES: CCC12NC1C(C)C=C2
Rotational constants A, B, C (GHz): 3.87144, 1.09865, 0.97854
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1323.4473
Zero-point vibrational energy (Hartree): 0.194531
Internal energy at 0 K (Hartree): -367.205382
Internal energy at 298.15 K (Hartree): -367.196295
Enthalpy at 298.15 K (Hartree): -367.195351
Free energy at 298.15 K (Hartree): -367.23895
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -2098.262084164
Atomization energy at 298.15 K (kcal/mol): -2112.1130903211
Atomization enthalpy at 298.15 K (kcal/mol): -2124.560986354
Atomization free energy at 298.15 K (kcal/mol): -1949.962882194