Molecule SMILES: NC12CC3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.836, 1.73213, 1.25533
Dipole moment mu (Debye): 5.6483
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 972.2646
Zero-point vibrational energy (Hartree): 0.113116
Internal energy at 0 K (Hartree): -416.740883
Internal energy at 298.15 K (Hartree): -416.733535
Enthalpy at 298.15 K (Hartree): -416.732591
Free energy at 298.15 K (Hartree): -416.772464
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1522.532616808
Atomization energy at 298.15 K (kcal/mol): -1531.25373689
Atomization enthalpy at 298.15 K (kcal/mol): -1539.550660888
Atomization free energy at 298.15 K (kcal/mol): -1419.220790066