Molecule SMILES: O=CN1CCCC1C#C
Rotational constants A, B, C (GHz): 2.00198, 1.6202, 0.9479
Dipole moment mu (Debye): 4.095
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1220.8248
Zero-point vibrational energy (Hartree): 0.147985
Internal energy at 0 K (Hartree): -401.950716
Internal energy at 298.15 K (Hartree): -401.941986
Enthalpy at 298.15 K (Hartree): -401.941042
Free energy at 298.15 K (Hartree): -401.984795
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1802.466264235
Atomization energy at 298.15 K (kcal/mol): -1812.98645262
Atomization enthalpy at 298.15 K (kcal/mol): -1823.062364633
Atomization free energy at 298.15 K (kcal/mol): -1680.973619236