Molecule SMILES: CN(C=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.33334, 1.25491, 1.1024
Dipole moment mu (Debye): 3.652
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1202.1772
Zero-point vibrational energy (Hartree): 0.145237
Internal energy at 0 K (Hartree): -401.920468
Internal energy at 298.15 K (Hartree): -401.910928
Enthalpy at 298.15 K (Hartree): -401.909984
Free energy at 298.15 K (Hartree): -401.954927
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1783.4853720031
Atomization energy at 298.15 K (kcal/mol): -1793.497278098
Atomization enthalpy at 298.15 K (kcal/mol): -1803.573190111
Atomization free energy at 298.15 K (kcal/mol): -1662.231180424