Molecule SMILES: CC1N2CC1(C)C21CC1
Rotational constants A, B, C (GHz): 2.58635, 1.46312, 1.26859
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1146.9682
Zero-point vibrational energy (Hartree): 0.193399
Internal energy at 0 K (Hartree): -367.125125
Internal energy at 298.15 K (Hartree): -367.116188
Enthalpy at 298.15 K (Hartree): -367.115244
Free energy at 298.15 K (Hartree): -367.158007
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -2047.900094351
Atomization energy at 298.15 K (kcal/mol): -2061.8452268581
Atomization enthalpy at 298.15 K (kcal/mol): -2074.293122891
Atomization free energy at 298.15 K (kcal/mol): -1899.170421207