Molecule SMILES: CC12OC3C1NC23C#N
Rotational constants A, B, C (GHz): 2.61689, 1.57656, 1.43317
Dipole moment mu (Debye): 3.9698
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 968.5066
Zero-point vibrational energy (Hartree): 0.111754
Internal energy at 0 K (Hartree): -416.708195
Internal energy at 298.15 K (Hartree): -416.700669
Enthalpy at 298.15 K (Hartree): -416.699725
Free energy at 298.15 K (Hartree): -416.740132
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1502.020602616
Atomization energy at 298.15 K (kcal/mol): -1510.6300260961
Atomization enthalpy at 298.15 K (kcal/mol): -1518.926950094
Atomization free energy at 298.15 K (kcal/mol): -1398.9321690781