Molecule SMILES: CC1=CCCNC1C#N
Rotational constants A, B, C (GHz): 2.12489, 1.63436, 1.10042
Dipole moment mu (Debye): 4.6856
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1156.4541
Zero-point vibrational energy (Hartree): 0.161057
Internal energy at 0 K (Hartree): -382.092559
Internal energy at 298.15 K (Hartree): -382.083929
Enthalpy at 298.15 K (Hartree): -382.082985
Free energy at 298.15 K (Hartree): -382.125846
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1879.203084827
Atomization energy at 298.15 K (kcal/mol): -1890.6745768561
Atomization enthalpy at 298.15 K (kcal/mol): -1901.343484874
Atomization free energy at 298.15 K (kcal/mol): -1750.4758885671