Molecule SMILES: CC12CC3C1N3C2(C)C
Rotational constants A, B, C (GHz): 2.17733, 1.88148, 1.58196
Dipole moment mu (Debye): 1.7078
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1023.1195
Zero-point vibrational energy (Hartree): 0.193339
Internal energy at 0 K (Hartree): -367.161416
Internal energy at 298.15 K (Hartree): -367.152669
Enthalpy at 298.15 K (Hartree): -367.151725
Free energy at 298.15 K (Hartree): -367.193776
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -2070.67302347
Atomization energy at 298.15 K (kcal/mol): -2084.7373826871
Atomization enthalpy at 298.15 K (kcal/mol): -2097.18527872
Atomization free energy at 298.15 K (kcal/mol): -1921.6157906281