Molecule SMILES: CCCC1=NCCO1
Rotational constants A, B, C (GHz): 6.21728, 1.03379, 0.91134
Dipole moment mu (Debye): 1.0818
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1306.6293
Zero-point vibrational energy (Hartree): 0.165978
Internal energy at 0 K (Hartree): -365.09394
Internal energy at 298.15 K (Hartree): -365.085313
Enthalpy at 298.15 K (Hartree): -365.084368
Free energy at 298.15 K (Hartree): -365.128526
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1795.846044285
Atomization energy at 298.15 K (kcal/mol): -1807.318791332
Atomization enthalpy at 298.15 K (kcal/mol): -1817.98769935
Atomization free energy at 298.15 K (kcal/mol): -1670.4277029821