Molecule SMILES: OC12CC(C1)(C2)N1CC1
Rotational constants A, B, C (GHz): 4.41922, 1.06036, 1.04413
Dipole moment mu (Debye): 0.3595
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1221.7473
Zero-point vibrational energy (Hartree): 0.171014
Internal energy at 0 K (Hartree): -403.06582
Internal energy at 298.15 K (Hartree): -403.057674
Enthalpy at 298.15 K (Hartree): -403.05673
Free energy at 298.15 K (Hartree): -403.098465
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1874.352440257
Atomization energy at 298.15 K (kcal/mol): -1887.0161993861
Atomization enthalpy at 298.15 K (kcal/mol): -1898.278103409
Atomization free energy at 298.15 K (kcal/mol): -1738.58898558