Molecule SMILES: CC12OC3C1NC23C#C
Rotational constants A, B, C (GHz): 2.61507, 1.56577, 1.42337
Dipole moment mu (Debye): 0.9092
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 993.7812
Zero-point vibrational energy (Hartree): 0.122062
Internal energy at 0 K (Hartree): -400.604414
Internal energy at 298.15 K (Hartree): -400.596523
Enthalpy at 298.15 K (Hartree): -400.595579
Free energy at 298.15 K (Hartree): -400.63654
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1585.5012624311
Atomization energy at 298.15 K (kcal/mol): -1594.770825379
Atomization enthalpy at 298.15 K (kcal/mol): -1603.660745382
Atomization free energy at 298.15 K (kcal/mol): -1476.154054127