Molecule SMILES: CC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 3.34773, 1.68522, 1.31356
Dipole moment mu (Debye): 3.2656
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 949.3908
Zero-point vibrational energy (Hartree): 0.116026
Internal energy at 0 K (Hartree): -362.626015
Internal energy at 298.15 K (Hartree): -362.617512
Enthalpy at 298.15 K (Hartree): -362.616568
Free energy at 298.15 K (Hartree): -362.65952
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1502.904135288
Atomization energy at 298.15 K (kcal/mol): -1510.900482475
Atomization enthalpy at 298.15 K (kcal/mol): -1519.198033982
Atomization free energy at 298.15 K (kcal/mol): -1403.5493803