Molecule SMILES: COC1C2NC1C2C#C
Rotational constants A, B, C (GHz): 2.84508, 1.22422, 0.97411
Dipole moment mu (Debye): 1.7206
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1241.4485
Zero-point vibrational energy (Hartree): 0.146483
Internal energy at 0 K (Hartree): -401.820713
Internal energy at 298.15 K (Hartree): -401.812174
Enthalpy at 298.15 K (Hartree): -401.81123
Free energy at 298.15 K (Hartree): -401.854165
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1720.888211708
Atomization energy at 298.15 K (kcal/mol): -1731.5282543121
Atomization enthalpy at 298.15 K (kcal/mol): -1741.604166325
Atomization free energy at 298.15 K (kcal/mol): -1599.002118566