Molecule SMILES: CC1OC(=N)C1C#C
Rotational constants A, B, C (GHz): 2.64842, 2.127, 1.32788
Dipole moment mu (Debye): 2.653
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 919.8719
Zero-point vibrational energy (Hartree): 0.117435
Internal energy at 0 K (Hartree): -362.630513
Internal energy at 298.15 K (Hartree): -362.622637
Enthalpy at 298.15 K (Hartree): -362.621693
Free energy at 298.15 K (Hartree): -362.662803
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1505.72667077
Atomization energy at 298.15 K (kcal/mol): -1514.1164661
Atomization enthalpy at 298.15 K (kcal/mol): -1522.414017607
Atomization free energy at 298.15 K (kcal/mol): -1405.609492347