Molecule SMILES: CC1OC1(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.5145, 1.16162, 1.00478
Dipole moment mu (Debye): 3.2945
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1274.3386
Zero-point vibrational energy (Hartree): 0.157174
Internal energy at 0 K (Hartree): -419.200883
Internal energy at 298.15 K (Hartree): -419.190707
Enthalpy at 298.15 K (Hartree): -419.189763
Free energy at 298.15 K (Hartree): -419.236148
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -1810.50151698
Atomization energy at 298.15 K (kcal/mol): -1821.002252586
Atomization enthalpy at 298.15 K (kcal/mol): -1831.671160604
Atomization free energy at 298.15 K (kcal/mol): -1682.7595098501