Molecule SMILES: CC1(COC(=N)C1)C#C
Rotational constants A, B, C (GHz): 3.42339, 1.10868, 1.08772
Dipole moment mu (Debye): 2.6616
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1190.3824
Zero-point vibrational energy (Hartree): 0.147021
Internal energy at 0 K (Hartree): -401.940687
Internal energy at 298.15 K (Hartree): -401.931958
Enthalpy at 298.15 K (Hartree): -401.931014
Free energy at 298.15 K (Hartree): -401.97386
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1796.1729764741
Atomization energy at 298.15 K (kcal/mol): -1806.693792368
Atomization enthalpy at 298.15 K (kcal/mol): -1816.769704381
Atomization free energy at 298.15 K (kcal/mol): -1674.111808321