Molecule SMILES: CC12C3CC1(O)CN23
Rotational constants A, B, C (GHz): 2.88256, 2.37237, 1.95971
Dipole moment mu (Debye): 1.9665
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 787.8071
Zero-point vibrational energy (Hartree): 0.141665
Internal energy at 0 K (Hartree): -363.799434
Internal energy at 298.15 K (Hartree): -363.791943
Enthalpy at 298.15 K (Hartree): -363.790999
Free energy at 298.15 K (Hartree): -363.830888
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1611.3834986451
Atomization energy at 298.15 K (kcal/mol): -1621.7919904281
Atomization enthalpy at 298.15 K (kcal/mol): -1631.275533945
Atomization free energy at 298.15 K (kcal/mol): -1497.3707609261