Molecule SMILES: CC1C(C#CC=O)N1C
Rotational constants A, B, C (GHz): 2.99925, 0.82238, 0.80484
Dipole moment mu (Debye): 2.791
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1516.2295
Zero-point vibrational energy (Hartree): 0.144741
Internal energy at 0 K (Hartree): -401.89623
Internal energy at 298.15 K (Hartree): -401.886199
Enthalpy at 298.15 K (Hartree): -401.885254
Free energy at 298.15 K (Hartree): -401.93212
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1768.2758088611
Atomization energy at 298.15 K (kcal/mol): -1777.9796080371
Atomization enthalpy at 298.15 K (kcal/mol): -1788.054892541
Atomization free energy at 298.15 K (kcal/mol): -1647.9195826611