Molecule SMILES: CC12CC3CN1C2(C)C3
Rotational constants A, B, C (GHz): 2.32879, 1.96009, 1.4915
Dipole moment mu (Debye): 1.4859
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1020.1511
Zero-point vibrational energy (Hartree): 0.196174
Internal energy at 0 K (Hartree): -367.230955
Internal energy at 298.15 K (Hartree): -367.222896
Enthalpy at 298.15 K (Hartree): -367.221952
Free energy at 298.15 K (Hartree): -367.262828
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -2114.309371821
Atomization energy at 298.15 K (kcal/mol): -2128.8054572301
Atomization enthalpy at 298.15 K (kcal/mol): -2141.253353263
Atomization free energy at 298.15 K (kcal/mol): -1964.9465420961