Molecule SMILES: CC12NC3(C#C)C1OC23
Rotational constants A, B, C (GHz): 3.88573, 1.34181, 1.12956
Dipole moment mu (Debye): 1.4888
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1078.5399
Zero-point vibrational energy (Hartree): 0.122079
Internal energy at 0 K (Hartree): -400.601773
Internal energy at 298.15 K (Hartree): -400.593915
Enthalpy at 298.15 K (Hartree): -400.592971
Free energy at 298.15 K (Hartree): -400.633807
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1583.844011162
Atomization energy at 298.15 K (kcal/mol): -1593.134281907
Atomization enthalpy at 298.15 K (kcal/mol): -1602.02420191
Atomization free energy at 298.15 K (kcal/mol): -1474.43907203