Molecule SMILES: CCCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.51032, 0.66334, 0.59536
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1935.698
Zero-point vibrational energy (Hartree): 0.192425
Internal energy at 0 K (Hartree): -367.160125
Internal energy at 298.15 K (Hartree): -367.149705
Enthalpy at 298.15 K (Hartree): -367.148761
Free energy at 298.15 K (Hartree): -367.196521
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -2069.862909351
Atomization energy at 298.15 K (kcal/mol): -2082.8774460111
Atomization enthalpy at 298.15 K (kcal/mol): -2095.325342044
Atomization free energy at 298.15 K (kcal/mol): -1923.3383028331