Molecule SMILES: OC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 2.9948, 1.80401, 1.66804
Dipole moment mu (Debye): 1.3948
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 836.4222
Zero-point vibrational energy (Hartree): 0.093542
Internal energy at 0 K (Hartree): -398.546925
Internal energy at 298.15 K (Hartree): -398.539182
Enthalpy at 298.15 K (Hartree): -398.538238
Free energy at 298.15 K (Hartree): -398.57896
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1316.941215629
Atomization energy at 298.15 K (kcal/mol): -1323.636736659
Atomization enthalpy at 298.15 K (kcal/mol): -1330.748296156
Atomization free energy at 298.15 K (kcal/mol): -1229.778960511