Molecule SMILES: CC1OCC1C1CN1C
Rotational constants A, B, C (GHz): 2.99111, 1.09923, 0.88482
Dipole moment mu (Debye): 1.8047
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1378.0201
Zero-point vibrational energy (Hartree): 0.193354
Internal energy at 0 K (Hartree): -404.294428
Internal energy at 298.15 K (Hartree): -404.284806
Enthalpy at 298.15 K (Hartree): -404.283862
Free energy at 298.15 K (Hartree): -404.330041
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -2017.463397815
Atomization energy at 298.15 K (kcal/mol): -2030.978059148
Atomization enthalpy at 298.15 K (kcal/mol): -2043.425955181
Atomization free energy at 298.15 K (kcal/mol): -1870.191428078