Molecule SMILES: ON=C1C2CC1(N2)C#C
Rotational constants A, B, C (GHz): 2.77936, 1.30625, 1.02501
Dipole moment mu (Debye): 0.4328
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1151.4492
Zero-point vibrational energy (Hartree): 0.111444
Internal energy at 0 K (Hartree): -416.643465
Internal energy at 298.15 K (Hartree): -416.635388
Enthalpy at 298.15 K (Hartree): -416.634444
Free energy at 298.15 K (Hartree): -416.676077
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1461.401945046
Atomization energy at 298.15 K (kcal/mol): -1469.665611067
Atomization enthalpy at 298.15 K (kcal/mol): -1477.962535065
Atomization free energy at 298.15 K (kcal/mol): -1358.737080083