Molecule SMILES: OC1CC2C(C#C)N2C1
Rotational constants A, B, C (GHz): 2.49409, 1.4707, 1.21217
Dipole moment mu (Debye): 0.9027
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1084.7158
Zero-point vibrational energy (Hartree): 0.14762
Internal energy at 0 K (Hartree): -401.886616
Internal energy at 298.15 K (Hartree): -401.878336
Enthalpy at 298.15 K (Hartree): -401.877392
Free energy at 298.15 K (Hartree): -401.919515
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1762.2429373351
Atomization energy at 298.15 K (kcal/mol): -1773.04550477
Atomization enthalpy at 298.15 K (kcal/mol): -1783.121416783
Atomization free energy at 298.15 K (kcal/mol): -1640.009831716