Molecule SMILES: O=C1CNC11C2COC12
Rotational constants A, B, C (GHz): 3.1019, 1.54676, 1.22174
Dipole moment mu (Debye): 2.9096
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1014.9068
Zero-point vibrational energy (Hartree): 0.124023
Internal energy at 0 K (Hartree): -437.816126
Internal energy at 298.15 K (Hartree): -437.808629
Enthalpy at 298.15 K (Hartree): -437.807684
Free energy at 298.15 K (Hartree): -437.848406
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1581.676595076
Atomization energy at 298.15 K (kcal/mol): -1591.192769061
Atomization enthalpy at 298.15 K (kcal/mol): -1600.082061555
Atomization free energy at 298.15 K (kcal/mol): -1472.169999486