Molecule SMILES: O=C1OCC2CN12
Rotational constants A, B, C (GHz): 4.93307, 3.20493, 2.22554
Dipole moment mu (Debye): 4.9285
Isotropic polarizability alpha (Bohr^3): 49.68
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 575.5021
Zero-point vibrational energy (Hartree): 0.092135
Internal energy at 0 K (Hartree): -360.525379
Internal energy at 298.15 K (Hartree): -360.520058
Enthalpy at 298.15 K (Hartree): -360.519113
Free energy at 298.15 K (Hartree): -360.55451
Heat capacity at 298.15 K (cal/mol K): 19.713
Atomization energy at 0 K (kcal/mol): -1207.268957663
Atomization energy at 298.15 K (kcal/mol): -1214.595125238
Atomization enthalpy at 298.15 K (kcal/mol): -1221.11368873
Atomization free energy at 298.15 K (kcal/mol): -1127.411534814