Molecule SMILES: CC12CN1CC1OCC21
Rotational constants A, B, C (GHz): 2.77586, 1.70441, 1.39273
Dipole moment mu (Debye): 1.6804
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1009.3818
Zero-point vibrational energy (Hartree): 0.172781
Internal energy at 0 K (Hartree): -403.114335
Internal energy at 298.15 K (Hartree): -403.106791
Enthalpy at 298.15 K (Hartree): -403.105847
Free energy at 298.15 K (Hartree): -403.145932
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1904.796039392
Atomization energy at 298.15 K (kcal/mol): -1917.837558939
Atomization enthalpy at 298.15 K (kcal/mol): -1929.099462962
Atomization free energy at 298.15 K (kcal/mol): -1768.3749552831