Molecule SMILES: CC1(C)C2OCC3C2N13
Rotational constants A, B, C (GHz): 2.83017, 1.74827, 1.54152
Dipole moment mu (Debye): 0.4861
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 969.8537
Zero-point vibrational energy (Hartree): 0.171435
Internal energy at 0 K (Hartree): -403.106534
Internal energy at 298.15 K (Hartree): -403.0986
Enthalpy at 298.15 K (Hartree): -403.097656
Free energy at 298.15 K (Hartree): -403.138508
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1899.9008416831
Atomization energy at 298.15 K (kcal/mol): -1912.69763272
Atomization enthalpy at 298.15 K (kcal/mol): -1923.959536743
Atomization free energy at 298.15 K (kcal/mol): -1763.716328467