Molecule SMILES: N#CCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.19649, 0.74987, 0.70923
Dipole moment mu (Debye): 3.2155
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1539.7654
Zero-point vibrational energy (Hartree): 0.13729
Internal energy at 0 K (Hartree): -418.040559
Internal energy at 298.15 K (Hartree): -418.03212
Enthalpy at 298.15 K (Hartree): -418.031176
Free energy at 298.15 K (Hartree): -418.075053
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1710.239383978
Atomization energy at 298.15 K (kcal/mol): -1720.0529972291
Atomization enthalpy at 298.15 K (kcal/mol): -1729.535913237
Atomization free energy at 298.15 K (kcal/mol): -1595.3845291811