Molecule SMILES: CC1(CN1)C1=CCOC1
Rotational constants A, B, C (GHz): 3.39904, 1.1285, 0.97199
Dipole moment mu (Debye): 2.3897
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1275.2351
Zero-point vibrational energy (Hartree): 0.171215
Internal energy at 0 K (Hartree): -403.124822
Internal energy at 298.15 K (Hartree): -403.116049
Enthalpy at 298.15 K (Hartree): -403.115104
Free energy at 298.15 K (Hartree): -403.158718
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1911.376726275
Atomization energy at 298.15 K (kcal/mol): -1923.647037261
Atomization enthalpy at 298.15 K (kcal/mol): -1934.908313775
Atomization free energy at 298.15 K (kcal/mol): -1776.3982853571