Molecule SMILES: COC(C)=NC(C)C#C
Rotational constants A, B, C (GHz): 2.40381, 1.03639, 0.87984
Dipole moment mu (Debye): 0.7942
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1436.2288
Zero-point vibrational energy (Hartree): 0.166809
Internal energy at 0 K (Hartree): -403.121938
Internal energy at 298.15 K (Hartree): -403.111027
Enthalpy at 298.15 K (Hartree): -403.110082
Free energy at 298.15 K (Hartree): -403.158297
Heat capacity at 298.15 K (cal/mol K): 38.614
Atomization energy at 0 K (kcal/mol): -1909.566990319
Atomization energy at 298.15 K (kcal/mol): -1920.495687063
Atomization enthalpy at 298.15 K (kcal/mol): -1931.756963577
Atomization free energy at 298.15 K (kcal/mol): -1776.134104068