Molecule SMILES: CC#CC1(O)CC2NC12
Rotational constants A, B, C (GHz): 2.96471, 1.07313, 0.91487
Dipole moment mu (Debye): 1.4437
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1345.2532
Zero-point vibrational energy (Hartree): 0.145834
Internal energy at 0 K (Hartree): -401.86956
Internal energy at 298.15 K (Hartree): -401.86021
Enthalpy at 298.15 K (Hartree): -401.859266
Free energy at 298.15 K (Hartree): -401.905356
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1751.540143831
Atomization energy at 298.15 K (kcal/mol): -1761.671276636
Atomization enthalpy at 298.15 K (kcal/mol): -1771.747188649
Atomization free energy at 298.15 K (kcal/mol): -1631.124931785