Molecule SMILES: C1CN1C1CC11COC1
Rotational constants A, B, C (GHz): 3.91702, 1.061, 0.96583
Dipole moment mu (Debye): 2.5748
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1276.4643
Zero-point vibrational energy (Hartree): 0.170782
Internal energy at 0 K (Hartree): -403.06453
Internal energy at 298.15 K (Hartree): -403.056067
Enthalpy at 298.15 K (Hartree): -403.055123
Free energy at 298.15 K (Hartree): -403.098256
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1873.542953647
Atomization energy at 298.15 K (kcal/mol): -1886.007792423
Atomization enthalpy at 298.15 K (kcal/mol): -1897.269696446
Atomization free energy at 298.15 K (kcal/mol): -1738.457836199