Molecule SMILES: COC1CN(C1)C1CC1
Rotational constants A, B, C (GHz): 4.85388, 0.78932, 0.74946
Dipole moment mu (Debye): 1.5658
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1612.4919
Zero-point vibrational energy (Hartree): 0.193231
Internal energy at 0 K (Hartree): -404.292422
Internal energy at 298.15 K (Hartree): -404.282971
Enthalpy at 298.15 K (Hartree): -404.282027
Free energy at 298.15 K (Hartree): -404.327339
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -2016.204614761
Atomization energy at 298.15 K (kcal/mol): -2029.826580133
Atomization enthalpy at 298.15 K (kcal/mol): -2042.274476166
Atomization free energy at 298.15 K (kcal/mol): -1868.49589876