Molecule SMILES: CC12CC1C(C=O)=CN2
Rotational constants A, B, C (GHz): 3.53519, 1.16601, 1.00863
Dipole moment mu (Debye): 5.7014
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1210.6969
Zero-point vibrational energy (Hartree): 0.147528
Internal energy at 0 K (Hartree): -401.966638
Internal energy at 298.15 K (Hartree): -401.958159
Enthalpy at 298.15 K (Hartree): -401.957215
Free energy at 298.15 K (Hartree): -401.999529
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1812.4574625331
Atomization energy at 298.15 K (kcal/mol): -1823.1351556771
Atomization enthalpy at 298.15 K (kcal/mol): -1833.21106769
Atomization free energy at 298.15 K (kcal/mol): -1690.2193368421