Molecule SMILES: CC(=N)OC1CC1C#C
Rotational constants A, B, C (GHz): 2.41254, 1.24221, 1.02467
Dipole moment mu (Debye): 2.1613
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1247.9926
Zero-point vibrational energy (Hartree): 0.144927
Internal energy at 0 K (Hartree): -401.906435
Internal energy at 298.15 K (Hartree): -401.896928
Enthalpy at 298.15 K (Hartree): -401.895983
Free energy at 298.15 K (Hartree): -401.941311
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1774.679538206
Atomization energy at 298.15 K (kcal/mol): -1784.712152098
Atomization enthalpy at 298.15 K (kcal/mol): -1794.787436602
Atomization free energy at 298.15 K (kcal/mol): -1653.68701788