Molecule SMILES: CC12CC1(O)C1CN21
Rotational constants A, B, C (GHz): 2.71751, 2.49858, 1.85725
Dipole moment mu (Debye): 1.4741
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 799.8123
Zero-point vibrational energy (Hartree): 0.141658
Internal energy at 0 K (Hartree): -363.7962
Internal energy at 298.15 K (Hartree): -363.788795
Enthalpy at 298.15 K (Hartree): -363.787851
Free energy at 298.15 K (Hartree): -363.827239
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1609.3541345391
Atomization energy at 298.15 K (kcal/mol): -1619.816592096
Atomization enthalpy at 298.15 K (kcal/mol): -1629.300135613
Atomization free energy at 298.15 K (kcal/mol): -1495.0809805851