Molecule SMILES: CC12CC3C(OC1=N)C23
Rotational constants A, B, C (GHz): 2.53572, 2.0768, 1.45319
Dipole moment mu (Debye): 2.8492
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 939.2337
Zero-point vibrational energy (Hartree): 0.149306
Internal energy at 0 K (Hartree): -401.939152
Internal energy at 298.15 K (Hartree): -401.931949
Enthalpy at 298.15 K (Hartree): -401.931005
Free energy at 298.15 K (Hartree): -401.970384
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1795.209750159
Atomization energy at 298.15 K (kcal/mol): -1806.688144787
Atomization enthalpy at 298.15 K (kcal/mol): -1816.7640568
Atomization free energy at 298.15 K (kcal/mol): -1671.9305870371