Molecule SMILES: CC1CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.78231, 2.45866, 1.70962
Dipole moment mu (Debye): 0.9172
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 838.1416
Zero-point vibrational energy (Hartree): 0.16718
Internal energy at 0 K (Hartree): -365.029229
Internal energy at 298.15 K (Hartree): -365.021999
Enthalpy at 298.15 K (Hartree): -365.021054
Free energy at 298.15 K (Hartree): -365.060035
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1755.239309386
Atomization energy at 298.15 K (kcal/mol): -1767.588686506
Atomization enthalpy at 298.15 K (kcal/mol): -1778.257594524
Atomization free energy at 298.15 K (kcal/mol): -1627.4489840631