Molecule SMILES: CC1(CC(=O)CN1)C#C
Rotational constants A, B, C (GHz): 2.49646, 1.3241, 1.18455
Dipole moment mu (Debye): 2.4093
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1137.6343
Zero-point vibrational energy (Hartree): 0.146128
Internal energy at 0 K (Hartree): -401.933182
Internal energy at 298.15 K (Hartree): -401.924324
Enthalpy at 298.15 K (Hartree): -401.92338
Free energy at 298.15 K (Hartree): -401.966595
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1791.4635214291
Atomization energy at 298.15 K (kcal/mol): -1801.903388662
Atomization enthalpy at 298.15 K (kcal/mol): -1811.979300675
Atomization free energy at 298.15 K (kcal/mol): -1669.552955436