Molecule SMILES: CC12OC1C1(NC21)C#C
Rotational constants A, B, C (GHz): 3.78786, 1.18402, 1.14494
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1122.9106
Zero-point vibrational energy (Hartree): 0.121462
Internal energy at 0 K (Hartree): -400.617718
Internal energy at 298.15 K (Hartree): -400.609592
Enthalpy at 298.15 K (Hartree): -400.608648
Free energy at 298.15 K (Hartree): -400.65002
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1593.8496421671
Atomization energy at 298.15 K (kcal/mol): -1602.9717405
Atomization enthalpy at 298.15 K (kcal/mol): -1611.861660503
Atomization free energy at 298.15 K (kcal/mol): -1484.612875447