Molecule SMILES: CC12OC1C1NC21C#C
Rotational constants A, B, C (GHz): 2.75695, 1.64959, 1.18825
Dipole moment mu (Debye): 2.9261
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1033.7766
Zero-point vibrational energy (Hartree): 0.121495
Internal energy at 0 K (Hartree): -400.618095
Internal energy at 298.15 K (Hartree): -400.609957
Enthalpy at 298.15 K (Hartree): -400.609012
Free energy at 298.15 K (Hartree): -400.650394
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1594.08621306
Atomization energy at 298.15 K (kcal/mol): -1603.200781285
Atomization enthalpy at 298.15 K (kcal/mol): -1612.090073779
Atomization free energy at 298.15 K (kcal/mol): -1484.847563813