Molecule SMILES: CN=C(CC#C)OC
Rotational constants A, B, C (GHz): 3.46671, 1.39404, 1.12366
Dipole moment mu (Debye): 1.5324
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1093.4347
Zero-point vibrational energy (Hartree): 0.138513
Internal energy at 0 K (Hartree): -363.816396
Internal energy at 298.15 K (Hartree): -363.806705
Enthalpy at 298.15 K (Hartree): -363.805761
Free energy at 298.15 K (Hartree): -363.851285
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1622.0273063031
Atomization energy at 298.15 K (kcal/mol): -1631.055278286
Atomization enthalpy at 298.15 K (kcal/mol): -1640.538821803
Atomization free energy at 298.15 K (kcal/mol): -1510.170061999