Molecule SMILES: CC1(C)C2OC1C21CN1
Rotational constants A, B, C (GHz): 3.1248, 1.47916, 1.15596
Dipole moment mu (Debye): 2.6774
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1113.6427
Zero-point vibrational energy (Hartree): 0.169388
Internal energy at 0 K (Hartree): -403.042015
Internal energy at 298.15 K (Hartree): -403.033512
Enthalpy at 298.15 K (Hartree): -403.032567
Free energy at 298.15 K (Hartree): -403.074415
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1859.4145885121
Atomization energy at 298.15 K (kcal/mol): -1871.854326928
Atomization enthalpy at 298.15 K (kcal/mol): -1883.115603442
Atomization free energy at 298.15 K (kcal/mol): -1723.49739413