Molecule SMILES: CN1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.48884, 1.81267, 1.64312
Dipole moment mu (Debye): 0.3636
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 822.3903
Zero-point vibrational energy (Hartree): 0.143658
Internal energy at 0 K (Hartree): -363.783056
Internal energy at 298.15 K (Hartree): -363.776768
Enthalpy at 298.15 K (Hartree): -363.775824
Free energy at 298.15 K (Hartree): -363.813107
Heat capacity at 298.15 K (cal/mol K): 25.448
Atomization energy at 0 K (kcal/mol): -1601.106156243
Atomization energy at 298.15 K (kcal/mol): -1612.269541353
Atomization enthalpy at 298.15 K (kcal/mol): -1621.75308487
Atomization free energy at 298.15 K (kcal/mol): -1486.213023397