Molecule SMILES: CC12CC3N1C2C3(C)C
Rotational constants A, B, C (GHz): 3.15872, 1.36569, 1.2887
Dipole moment mu (Debye): 1.6341
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1135.7834
Zero-point vibrational energy (Hartree): 0.193657
Internal energy at 0 K (Hartree): -367.172361
Internal energy at 298.15 K (Hartree): -367.163542
Enthalpy at 298.15 K (Hartree): -367.162597
Free energy at 298.15 K (Hartree): -367.204925
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -2077.541109475
Atomization energy at 298.15 K (kcal/mol): -2091.5602880441
Atomization enthalpy at 298.15 K (kcal/mol): -2104.007556568
Atomization free energy at 298.15 K (kcal/mol): -1928.6118884691