Molecule SMILES: CC12OCC1NC2C#C
Rotational constants A, B, C (GHz): 2.48095, 1.47282, 1.3349
Dipole moment mu (Debye): 2.6125
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1067.7974
Zero-point vibrational energy (Hartree): 0.146187
Internal energy at 0 K (Hartree): -401.8649
Internal energy at 298.15 K (Hartree): -401.856329
Enthalpy at 298.15 K (Hartree): -401.855384
Free energy at 298.15 K (Hartree): -401.897988
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1748.615951891
Atomization energy at 298.15 K (kcal/mol): -1759.235914207
Atomization enthalpy at 298.15 K (kcal/mol): -1769.311198711
Atomization free energy at 298.15 K (kcal/mol): -1626.501445473