Molecule SMILES: c1cnn2c1CC23CC3
Rotational constants A, B, C (GHz): 4.06799, 1.42143, 1.15973
Dipole moment mu (Debye): 2.8546
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1057.717
Zero-point vibrational energy (Hartree): 0.138362
Internal energy at 0 K (Hartree): -380.838434
Internal energy at 298.15 K (Hartree): -380.831355
Enthalpy at 298.15 K (Hartree): -380.83041
Free energy at 298.15 K (Hartree): -380.870178
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1720.0799801161
Atomization energy at 298.15 K (kcal/mol): -1730.7476331161
Atomization enthalpy at 298.15 K (kcal/mol): -1740.229921615
Atomization free energy at 298.15 K (kcal/mol): -1603.7554992411