Molecule SMILES: O=C1NC2CC1C2C#C
Rotational constants A, B, C (GHz): 4.33936, 1.16087, 1.1012
Dipole moment mu (Debye): 3.4275
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1104.6705
Zero-point vibrational energy (Hartree): 0.125266
Internal energy at 0 K (Hartree): -400.720683
Internal energy at 298.15 K (Hartree): -400.713309
Enthalpy at 298.15 K (Hartree): -400.712365
Free energy at 298.15 K (Hartree): -400.752325
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1658.461106352
Atomization energy at 298.15 K (kcal/mol): -1668.055091453
Atomization enthalpy at 298.15 K (kcal/mol): -1676.945011456
Atomization free energy at 298.15 K (kcal/mol): -1548.810183692