Molecule SMILES: CC1NC(C)C1(O)C#N
Rotational constants A, B, C (GHz): 1.87245, 1.60779, 1.16603
Dipole moment mu (Debye): 2.7297
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1164.3124
Zero-point vibrational energy (Hartree): 0.157721
Internal energy at 0 K (Hartree): -419.202473
Internal energy at 298.15 K (Hartree): -419.192775
Enthalpy at 298.15 K (Hartree): -419.191831
Free energy at 298.15 K (Hartree): -419.23658
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -1811.49925629
Atomization energy at 298.15 K (kcal/mol): -1822.299941198
Atomization enthalpy at 298.15 K (kcal/mol): -1832.968849216
Atomization free energy at 298.15 K (kcal/mol): -1683.030593738