Molecule SMILES: CC1N2CC1(O)C2(C)C
Rotational constants A, B, C (GHz): 2.36843, 1.43177, 1.33471
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1146.6155
Zero-point vibrational energy (Hartree): 0.192195
Internal energy at 0 K (Hartree): -404.273348
Internal energy at 298.15 K (Hartree): -404.263322
Enthalpy at 298.15 K (Hartree): -404.262378
Free energy at 298.15 K (Hartree): -404.307837
Heat capacity at 298.15 K (cal/mol K): 37.945
Atomization energy at 0 K (kcal/mol): -2004.235508095
Atomization energy at 298.15 K (kcal/mol): -2017.4966557921
Atomization enthalpy at 298.15 K (kcal/mol): -2029.944551825
Atomization free energy at 298.15 K (kcal/mol): -1856.258218242