Molecule SMILES: CC(=O)N1CC1(C)C#C
Rotational constants A, B, C (GHz): 2.37641, 1.34243, 1.10427
Dipole moment mu (Debye): 3.1953
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1197.0869
Zero-point vibrational energy (Hartree): 0.143574
Internal energy at 0 K (Hartree): -401.921237
Internal energy at 298.15 K (Hartree): -401.911247
Enthalpy at 298.15 K (Hartree): -401.910303
Free energy at 298.15 K (Hartree): -401.956207
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -1783.967926424
Atomization energy at 298.15 K (kcal/mol): -1793.697453469
Atomization enthalpy at 298.15 K (kcal/mol): -1803.773365482
Atomization free energy at 298.15 K (kcal/mol): -1663.034391944