Molecule SMILES: CC1C(CC#C)NC1=O
Rotational constants A, B, C (GHz): 3.17667, 1.01959, 0.83042
Dipole moment mu (Debye): 3.2811
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1372.9156
Zero-point vibrational energy (Hartree): 0.145853
Internal energy at 0 K (Hartree): -401.942563
Internal energy at 298.15 K (Hartree): -401.933072
Enthalpy at 298.15 K (Hartree): -401.932127
Free energy at 298.15 K (Hartree): -401.977463
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1797.3501833581
Atomization energy at 298.15 K (kcal/mol): -1807.3928373941
Atomization enthalpy at 298.15 K (kcal/mol): -1817.468121898
Atomization free energy at 298.15 K (kcal/mol): -1676.3727232481