Molecule SMILES: CC1C2OCC3CN3C12
Rotational constants A, B, C (GHz): 2.34028, 1.76791, 1.49844
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1004.0759
Zero-point vibrational energy (Hartree): 0.17271
Internal energy at 0 K (Hartree): -403.082702
Internal energy at 298.15 K (Hartree): -403.074803
Enthalpy at 298.15 K (Hartree): -403.073858
Free energy at 298.15 K (Hartree): -403.114881
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1884.946047195
Atomization energy at 298.15 K (kcal/mol): -1897.764801047
Atomization enthalpy at 298.15 K (kcal/mol): -1909.026077561
Atomization free energy at 298.15 K (kcal/mol): -1748.8901733241