Molecule SMILES: COC1(CC1O)C1CN1
Rotational constants A, B, C (GHz): 2.58114, 1.35514, 1.02921
Dipole moment mu (Debye): 1.6176
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1203.8564
Zero-point vibrational energy (Hartree): 0.169645
Internal energy at 0 K (Hartree): -440.213867
Internal energy at 298.15 K (Hartree): -440.204407
Enthalpy at 298.15 K (Hartree): -440.203462
Free energy at 298.15 K (Hartree): -440.248663
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1830.5774124171
Atomization energy at 298.15 K (kcal/mol): -1842.415997211
Atomization enthalpy at 298.15 K (kcal/mol): -1853.677273725
Atomization free energy at 298.15 K (kcal/mol): -1695.907705927