Molecule SMILES: CC12CC1(O)C1NC1C2
Rotational constants A, B, C (GHz): 2.39993, 1.80393, 1.40615
Dipole moment mu (Debye): 1.8474
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1014.4988
Zero-point vibrational energy (Hartree): 0.171969
Internal energy at 0 K (Hartree): -403.124959
Internal energy at 298.15 K (Hartree): -403.116855
Enthalpy at 298.15 K (Hartree): -403.115911
Free energy at 298.15 K (Hartree): -403.156921
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1911.4626950081
Atomization energy at 298.15 K (kcal/mol): -1924.152809515
Atomization enthalpy at 298.15 K (kcal/mol): -1935.414713538
Atomization free energy at 298.15 K (kcal/mol): -1775.270651684