Molecule SMILES: COC1C(C#N)C1(C)N
Rotational constants A, B, C (GHz): 1.95217, 1.48099, 1.08719
Dipole moment mu (Debye): 3.9815
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1209.2265
Zero-point vibrational energy (Hartree): 0.157515
Internal energy at 0 K (Hartree): -419.194244
Internal energy at 298.15 K (Hartree): -419.184177
Enthalpy at 298.15 K (Hartree): -419.183233
Free energy at 298.15 K (Hartree): -419.228925
Heat capacity at 298.15 K (cal/mol K): 36.391
Atomization energy at 0 K (kcal/mol): -1806.3354847291
Atomization energy at 298.15 K (kcal/mol): -1816.904618816
Atomization enthalpy at 298.15 K (kcal/mol): -1827.573526834
Atomization free energy at 298.15 K (kcal/mol): -1678.2270123431