Molecule SMILES: CC1OC(=N)CC1C#C
Rotational constants A, B, C (GHz): 3.17807, 1.21279, 0.97224
Dipole moment mu (Debye): 2.8056
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1217.5277
Zero-point vibrational energy (Hartree): 0.147137
Internal energy at 0 K (Hartree): -401.944203
Internal energy at 298.15 K (Hartree): -401.935462
Enthalpy at 298.15 K (Hartree): -401.934518
Free energy at 298.15 K (Hartree): -401.977628
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1798.379298118
Atomization energy at 298.15 K (kcal/mol): -1808.892583904
Atomization enthalpy at 298.15 K (kcal/mol): -1818.968495917
Atomization free energy at 298.15 K (kcal/mol): -1676.476262233