Molecule SMILES: CN=C(C)OC(C)C#C
Rotational constants A, B, C (GHz): 3.10672, 0.89212, 0.79816
Dipole moment mu (Debye): 1.1632
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1534.7687
Zero-point vibrational energy (Hartree): 0.166135
Internal energy at 0 K (Hartree): -403.122815
Internal energy at 298.15 K (Hartree): -403.111621
Enthalpy at 298.15 K (Hartree): -403.110677
Free energy at 298.15 K (Hartree): -403.160378
Heat capacity at 298.15 K (cal/mol K): 38.818
Atomization energy at 0 K (kcal/mol): -1910.117315712
Atomization energy at 298.15 K (kcal/mol): -1920.868427409
Atomization enthalpy at 298.15 K (kcal/mol): -1932.130331432
Atomization free energy at 298.15 K (kcal/mol): -1777.439950297