Molecule SMILES: CC1OCC2C1C1CN21
Rotational constants A, B, C (GHz): 3.20378, 1.52848, 1.36153
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1026.9606
Zero-point vibrational energy (Hartree): 0.172989
Internal energy at 0 K (Hartree): -403.104487
Internal energy at 298.15 K (Hartree): -403.096976
Enthalpy at 298.15 K (Hartree): -403.096031
Free energy at 298.15 K (Hartree): -403.136208
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1898.6163307601
Atomization energy at 298.15 K (kcal/mol): -1911.678558104
Atomization enthalpy at 298.15 K (kcal/mol): -1922.939834618
Atomization free energy at 298.15 K (kcal/mol): -1762.273057767