Molecule SMILES: O=C1CC2C(N1)C2C#C
Rotational constants A, B, C (GHz): 2.47445, 1.64646, 1.31734
Dipole moment mu (Debye): 3.525
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1000.1445
Zero-point vibrational energy (Hartree): 0.12494
Internal energy at 0 K (Hartree): -400.746595
Internal energy at 298.15 K (Hartree): -400.73889
Enthalpy at 298.15 K (Hartree): -400.737946
Free energy at 298.15 K (Hartree): -400.778878
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1674.7211195601
Atomization energy at 298.15 K (kcal/mol): -1684.1073991821
Atomization enthalpy at 298.15 K (kcal/mol): -1692.997319185
Atomization free energy at 298.15 K (kcal/mol): -1565.472430169