Molecule SMILES: O=C(CC#C)CC1CN1
Rotational constants A, B, C (GHz): 1.94307, 1.40284, 0.93111
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1274.2718
Zero-point vibrational energy (Hartree): 0.145506
Internal energy at 0 K (Hartree): -401.899644
Internal energy at 298.15 K (Hartree): -401.890166
Enthalpy at 298.15 K (Hartree): -401.889222
Free energy at 298.15 K (Hartree): -401.934985
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1770.4181245871
Atomization energy at 298.15 K (kcal/mol): -1780.4689362401
Atomization enthalpy at 298.15 K (kcal/mol): -1790.544848253
Atomization free energy at 298.15 K (kcal/mol): -1649.7173959461