Molecule SMILES: CC(=O)NC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.50036, 1.18863, 1.01525
Dipole moment mu (Debye): 3.2196
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1268.4132
Zero-point vibrational energy (Hartree): 0.144687
Internal energy at 0 K (Hartree): -401.933423
Internal energy at 298.15 K (Hartree): -401.923543
Enthalpy at 298.15 K (Hartree): -401.922599
Free energy at 298.15 K (Hartree): -401.969139
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1791.614751098
Atomization energy at 298.15 K (kcal/mol): -1801.413304133
Atomization enthalpy at 298.15 K (kcal/mol): -1811.489216146
Atomization free energy at 298.15 K (kcal/mol): -1671.149338332