Molecule SMILES: CN=C1OC(C)C1C#C
Rotational constants A, B, C (GHz): 2.37714, 1.3054, 0.9458
Dipole moment mu (Debye): 2.0842
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1286.7836
Zero-point vibrational energy (Hartree): 0.144937
Internal energy at 0 K (Hartree): -401.913808
Internal energy at 298.15 K (Hartree): -401.904074
Enthalpy at 298.15 K (Hartree): -401.90313
Free energy at 298.15 K (Hartree): -401.948897
Heat capacity at 298.15 K (cal/mol K): 34.615
Atomization energy at 0 K (kcal/mol): -1779.306162063
Atomization energy at 298.15 K (kcal/mol): -1789.196331412
Atomization enthalpy at 298.15 K (kcal/mol): -1799.272243425
Atomization free energy at 298.15 K (kcal/mol): -1658.447301154