Molecule SMILES: CC#CC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.06687, 1.05448, 0.88042
Dipole moment mu (Debye): 2.5373
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1340.2805
Zero-point vibrational energy (Hartree): 0.122668
Internal energy at 0 K (Hartree): -400.692021
Internal energy at 298.15 K (Hartree): -400.683268
Enthalpy at 298.15 K (Hartree): -400.682324
Free energy at 298.15 K (Hartree): -400.727175
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1640.475443394
Atomization energy at 298.15 K (kcal/mol): -1649.2040935841
Atomization enthalpy at 298.15 K (kcal/mol): -1658.094013587
Atomization free energy at 298.15 K (kcal/mol): -1533.028332342