Molecule SMILES: CC12NC1(C#C)C1OC21
Rotational constants A, B, C (GHz): 2.4683, 1.65333, 1.32669
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1010.0694
Zero-point vibrational energy (Hartree): 0.122345
Internal energy at 0 K (Hartree): -400.640452
Internal energy at 298.15 K (Hartree): -400.632389
Enthalpy at 298.15 K (Hartree): -400.631445
Free energy at 298.15 K (Hartree): -400.672788
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1608.115431773
Atomization energy at 298.15 K (kcal/mol): -1617.277063173
Atomization enthalpy at 298.15 K (kcal/mol): -1626.166983176
Atomization free energy at 298.15 K (kcal/mol): -1498.9000003591