Molecule SMILES: CC1CC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.38444, 1.40909, 1.04973
Dipole moment mu (Debye): 3.5595
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1177.0991
Zero-point vibrational energy (Hartree): 0.147497
Internal energy at 0 K (Hartree): -401.966159
Internal energy at 298.15 K (Hartree): -401.957369
Enthalpy at 298.15 K (Hartree): -401.956425
Free energy at 298.15 K (Hartree): -401.999646
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1812.1568857221
Atomization energy at 298.15 K (kcal/mol): -1822.6394235671
Atomization enthalpy at 298.15 K (kcal/mol): -1832.71533558
Atomization free energy at 298.15 K (kcal/mol): -1690.292755395