Molecule SMILES: O=C1C2C3CC1(C#N)N23
Rotational constants A, B, C (GHz): 2.74024, 1.78931, 1.31813
Dipole moment mu (Debye): 5.5302
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 925.6608
Zero-point vibrational energy (Hartree): 0.089937
Internal energy at 0 K (Hartree): -415.570525
Internal energy at 298.15 K (Hartree): -415.563729
Enthalpy at 298.15 K (Hartree): -415.562784
Free energy at 298.15 K (Hartree): -415.601865
Heat capacity at 298.15 K (cal/mol K): 25.706
Atomization energy at 0 K (kcal/mol): -1415.9740585
Atomization energy at 298.15 K (kcal/mol): -1423.2644580621
Atomization enthalpy at 298.15 K (kcal/mol): -1430.374762541
Atomization free energy at 298.15 K (kcal/mol): -1325.8819638611