Molecule SMILES: CC1(CC1C#C)OC=N
Rotational constants A, B, C (GHz): 3.06675, 0.97, 0.91895
Dipole moment mu (Debye): 2.7602
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1350.421
Zero-point vibrational energy (Hartree): 0.144526
Internal energy at 0 K (Hartree): -401.900565
Internal energy at 298.15 K (Hartree): -401.89097
Enthalpy at 298.15 K (Hartree): -401.890025
Free energy at 298.15 K (Hartree): -401.935091
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -1770.996060376
Atomization energy at 298.15 K (kcal/mol): -1780.9734534761
Atomization enthalpy at 298.15 K (kcal/mol): -1791.04873798
Atomization free energy at 298.15 K (kcal/mol): -1649.7839119001