Molecule SMILES: CC12CC1C(O)C1CN21
Rotational constants A, B, C (GHz): 2.74008, 1.65231, 1.30441
Dipole moment mu (Debye): 1.0894
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1043.8723
Zero-point vibrational energy (Hartree): 0.171347
Internal energy at 0 K (Hartree): -403.105365
Internal energy at 298.15 K (Hartree): -403.097217
Enthalpy at 298.15 K (Hartree): -403.096272
Free energy at 298.15 K (Hartree): -403.13745
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1899.1672836621
Atomization energy at 298.15 K (kcal/mol): -1911.8297877731
Atomization enthalpy at 298.15 K (kcal/mol): -1923.091064287
Atomization free energy at 298.15 K (kcal/mol): -1763.0524239451