Molecule SMILES: C1CC1(CCO)N2CC2
Rotational constants A, B, C (GHz): 3.13795, 0.95209, 0.81352
Dipole moment mu (Debye): 1.9879
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1475.7356
Zero-point vibrational energy (Hartree): 0.192849
Internal energy at 0 K (Hartree): -404.287109
Internal energy at 298.15 K (Hartree): -404.277265
Enthalpy at 298.15 K (Hartree): -404.276321
Free energy at 298.15 K (Hartree): -404.322905
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2012.8706594441
Atomization energy at 298.15 K (kcal/mol): -2026.2460137791
Atomization enthalpy at 298.15 K (kcal/mol): -2038.693909812
Atomization free energy at 298.15 K (kcal/mol): -1865.7135238541