Molecule SMILES: CC12CC(C1)C2OC=N
Rotational constants A, B, C (GHz): 3.33176, 1.04996, 0.93755
Dipole moment mu (Debye): 3.1555
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1332.1235
Zero-point vibrational energy (Hartree): 0.170698
Internal energy at 0 K (Hartree): -403.102997
Internal energy at 298.15 K (Hartree): -403.094232
Enthalpy at 298.15 K (Hartree): -403.093288
Free energy at 298.15 K (Hartree): -403.137322
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1897.6813423501
Atomization energy at 298.15 K (kcal/mol): -1909.9566734081
Atomization enthalpy at 298.15 K (kcal/mol): -1921.218577431
Atomization free energy at 298.15 K (kcal/mol): -1762.9721027931