Molecule SMILES: CC1=CCCC2NC12
Rotational constants A, B, C (GHz): 3.01976, 2.17856, 1.39473
Dipole moment mu (Debye): 1.4516
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 932.5219
Zero-point vibrational energy (Hartree): 0.167693
Internal energy at 0 K (Hartree): -327.921419
Internal energy at 298.15 K (Hartree): -327.914019
Enthalpy at 298.15 K (Hartree): -327.913075
Free energy at 298.15 K (Hartree): -327.952807
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1824.2634168591
Atomization energy at 298.15 K (kcal/mol): -1836.5067449581
Atomization enthalpy at 298.15 K (kcal/mol): -1847.176280485
Atomization free energy at 298.15 K (kcal/mol): -1697.0943254461