Molecule SMILES: CN1CC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.09935, 1.53645, 1.10548
Dipole moment mu (Debye): 2.2682
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1152.9487
Zero-point vibrational energy (Hartree): 0.145921
Internal energy at 0 K (Hartree): -401.921914
Internal energy at 298.15 K (Hartree): -401.913005
Enthalpy at 298.15 K (Hartree): -401.912061
Free energy at 298.15 K (Hartree): -401.955851
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1784.392750017
Atomization energy at 298.15 K (kcal/mol): -1794.800614291
Atomization enthalpy at 298.15 K (kcal/mol): -1804.876526304
Atomization free energy at 298.15 K (kcal/mol): -1662.81099874