Molecule SMILES: CCCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.1579, 0.78283, 0.73465
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1633.18
Zero-point vibrational energy (Hartree): 0.195335
Internal energy at 0 K (Hartree): -367.204518
Internal energy at 298.15 K (Hartree): -367.195576
Enthalpy at 298.15 K (Hartree): -367.194632
Free energy at 298.15 K (Hartree): -367.238732
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -2097.7199163881
Atomization energy at 298.15 K (kcal/mol): -2111.6619113501
Atomization enthalpy at 298.15 K (kcal/mol): -2124.109807383
Atomization free energy at 298.15 K (kcal/mol): -1949.8260852321