Molecule SMILES: CC1COC(=NC1)C#C
Rotational constants A, B, C (GHz): 4.89212, 0.99236, 0.85362
Dipole moment mu (Debye): 2.1711
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1348.553
Zero-point vibrational energy (Hartree): 0.147313
Internal energy at 0 K (Hartree): -401.932603
Internal energy at 298.15 K (Hartree): -401.923881
Enthalpy at 298.15 K (Hartree): -401.922937
Free energy at 298.15 K (Hartree): -401.965902
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1791.100193718
Atomization energy at 298.15 K (kcal/mol): -1801.625402175
Atomization enthalpy at 298.15 K (kcal/mol): -1811.701314188
Atomization free energy at 298.15 K (kcal/mol): -1669.1180916991