Molecule SMILES: CC1C(CC#C)N1C=O
Rotational constants A, B, C (GHz): 2.52493, 1.15231, 0.91656
Dipole moment mu (Debye): 3.4891
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1306.3589
Zero-point vibrational energy (Hartree): 0.144894
Internal energy at 0 K (Hartree): -401.909608
Internal energy at 298.15 K (Hartree): -401.899904
Enthalpy at 298.15 K (Hartree): -401.89896
Free energy at 298.15 K (Hartree): -401.944656
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1776.6706242631
Atomization energy at 298.15 K (kcal/mol): -1786.5796188821
Atomization enthalpy at 298.15 K (kcal/mol): -1796.655530895
Atomization free energy at 298.15 K (kcal/mol): -1655.7860354851