Molecule SMILES: OC12CC1N(CC#C)C2
Rotational constants A, B, C (GHz): 4.64049, 0.93319, 0.8462
Dipole moment mu (Debye): 2.1506
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1354.6223
Zero-point vibrational energy (Hartree): 0.145344
Internal energy at 0 K (Hartree): -401.850251
Internal energy at 298.15 K (Hartree): -401.841393
Enthalpy at 298.15 K (Hartree): -401.840449
Free energy at 298.15 K (Hartree): -401.883837
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1739.42357255
Atomization energy at 298.15 K (kcal/mol): -1749.863439783
Atomization enthalpy at 298.15 K (kcal/mol): -1759.939351796
Atomization free energy at 298.15 K (kcal/mol): -1617.621565614