Molecule SMILES: C#CC1N=COC11CC1
Rotational constants A, B, C (GHz): 2.34788, 1.79325, 1.17734
Dipole moment mu (Debye): 1.8282
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1040.8628
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -400.705205
Internal energy at 298.15 K (Hartree): -400.697316
Enthalpy at 298.15 K (Hartree): -400.696372
Free energy at 298.15 K (Hartree): -400.738093
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1648.74852205
Atomization energy at 298.15 K (kcal/mol): -1658.019340016
Atomization enthalpy at 298.15 K (kcal/mol): -1666.909260019
Atomization free energy at 298.15 K (kcal/mol): -1539.879475604