Molecule SMILES: CCCC(=N)OCC#C
Rotational constants A, B, C (GHz): 4.87351, 0.60967, 0.54921
Dipole moment mu (Debye): 1.6295
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 2012.3022
Zero-point vibrational energy (Hartree): 0.16775
Internal energy at 0 K (Hartree): -403.121199
Internal energy at 298.15 K (Hartree): -403.110552
Enthalpy at 298.15 K (Hartree): -403.109608
Free energy at 298.15 K (Hartree): -403.158362
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -1909.103261168
Atomization energy at 298.15 K (kcal/mol): -1920.197620288
Atomization enthalpy at 298.15 K (kcal/mol): -1931.459524311
Atomization free energy at 298.15 K (kcal/mol): -1776.1748921531