Molecule SMILES: CC1OC(=N)C1CC#C
Rotational constants A, B, C (GHz): 2.62401, 1.2011, 0.88565
Dipole moment mu (Debye): 2.946
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1308.0022
Zero-point vibrational energy (Hartree): 0.14582
Internal energy at 0 K (Hartree): -401.918005
Internal energy at 298.15 K (Hartree): -401.908727
Enthalpy at 298.15 K (Hartree): -401.907782
Free energy at 298.15 K (Hartree): -401.952605
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1781.939817336
Atomization energy at 298.15 K (kcal/mol): -1792.116130789
Atomization enthalpy at 298.15 K (kcal/mol): -1802.191415293
Atomization free energy at 298.15 K (kcal/mol): -1660.774104526