Molecule SMILES: CCCC1=CCC2NC12
Rotational constants A, B, C (GHz): 3.94552, 0.86721, 0.78294
Dipole moment mu (Debye): 1.5307
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1564.3717
Zero-point vibrational energy (Hartree): 0.195351
Internal energy at 0 K (Hartree): -367.204385
Internal energy at 298.15 K (Hartree): -367.195422
Enthalpy at 298.15 K (Hartree): -367.194478
Free energy at 298.15 K (Hartree): -367.238669
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -2097.6364576911
Atomization energy at 298.15 K (kcal/mol): -2111.5652749641
Atomization enthalpy at 298.15 K (kcal/mol): -2124.013170997
Atomization free energy at 298.15 K (kcal/mol): -1949.7865521651