Molecule SMILES: CC1(COC=N1)C#C
Rotational constants A, B, C (GHz): 3.50519, 1.74881, 1.60955
Dipole moment mu (Debye): 1.5126
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 858.1067
Zero-point vibrational energy (Hartree): 0.11815
Internal energy at 0 K (Hartree): -362.640351
Internal energy at 298.15 K (Hartree): -362.632696
Enthalpy at 298.15 K (Hartree): -362.631752
Free energy at 298.15 K (Hartree): -362.672527
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1511.9001043121
Atomization energy at 298.15 K (kcal/mol): -1520.428579131
Atomization enthalpy at 298.15 K (kcal/mol): -1528.726130638
Atomization free energy at 298.15 K (kcal/mol): -1411.711389863