Molecule SMILES: CC1OC(C)(C#N)C1N
Rotational constants A, B, C (GHz): 2.02952, 1.4869, 1.364
Dipole moment mu (Debye): 4.3071
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1110.8888
Zero-point vibrational energy (Hartree): 0.15778
Internal energy at 0 K (Hartree): -419.205834
Internal energy at 298.15 K (Hartree): -419.196102
Enthalpy at 298.15 K (Hartree): -419.195158
Free energy at 298.15 K (Hartree): -419.240001
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -1813.6083140391
Atomization energy at 298.15 K (kcal/mol): -1824.387663641
Atomization enthalpy at 298.15 K (kcal/mol): -1835.056571659
Atomization free energy at 298.15 K (kcal/mol): -1685.1773020271