Molecule SMILES: O=C1CNCCC1C#C
Rotational constants A, B, C (GHz): 2.01471, 1.65446, 1.22917
Dipole moment mu (Debye): 2.3149
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1092.1305
Zero-point vibrational energy (Hartree): 0.148367
Internal energy at 0 K (Hartree): -401.931184
Internal energy at 298.15 K (Hartree): -401.922712
Enthalpy at 298.15 K (Hartree): -401.921768
Free energy at 298.15 K (Hartree): -401.964383
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1790.209758447
Atomization energy at 298.15 K (kcal/mol): -1800.891844154
Atomization enthalpy at 298.15 K (kcal/mol): -1810.967756167
Atomization free energy at 298.15 K (kcal/mol): -1668.164905528