Molecule SMILES: CC1NC(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.45558, 1.28388, 1.10296
Dipole moment mu (Debye): 3.5746
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1189.6652
Zero-point vibrational energy (Hartree): 0.157791
Internal energy at 0 K (Hartree): -419.205217
Internal energy at 298.15 K (Hartree): -419.195648
Enthalpy at 298.15 K (Hartree): -419.194704
Free energy at 298.15 K (Hartree): -419.239145
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1813.221140986
Atomization energy at 298.15 K (kcal/mol): -1824.102774555
Atomization enthalpy at 298.15 K (kcal/mol): -1834.771682573
Atomization free energy at 298.15 K (kcal/mol): -1684.640154323