Molecule SMILES: OC1(CC1)C1NC1C#C
Rotational constants A, B, C (GHz): 2.88222, 1.2439, 1.07195
Dipole moment mu (Debye): 2.6249
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1183.565
Zero-point vibrational energy (Hartree): 0.145826
Internal energy at 0 K (Hartree): -401.864773
Internal energy at 298.15 K (Hartree): -401.855918
Enthalpy at 298.15 K (Hartree): -401.854974
Free energy at 298.15 K (Hartree): -401.898323
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1748.5362582481
Atomization energy at 298.15 K (kcal/mol): -1758.978008008
Atomization enthalpy at 298.15 K (kcal/mol): -1769.053920021
Atomization free energy at 298.15 K (kcal/mol): -1626.7116609881