Molecule SMILES: CC1C2C3N2C1C31CC1
Rotational constants A, B, C (GHz): 2.74413, 1.73948, 1.324
Dipole moment mu (Debye): 1.7421
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1033.0576
Zero-point vibrational energy (Hartree): 0.172028
Internal energy at 0 K (Hartree): -365.937776
Internal energy at 298.15 K (Hartree): -365.930163
Enthalpy at 298.15 K (Hartree): -365.929218
Free energy at 298.15 K (Hartree): -365.969447
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1930.679530624
Atomization energy at 298.15 K (kcal/mol): -1943.678379559
Atomization enthalpy at 298.15 K (kcal/mol): -1954.939656073
Atomization free energy at 298.15 K (kcal/mol): -1794.5609058531