Molecule SMILES: OCC12C3CC1CN2C3
Rotational constants A, B, C (GHz): 2.77146, 1.51755, 1.50129
Dipole moment mu (Debye): 2.2904
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1012.9829
Zero-point vibrational energy (Hartree): 0.17321
Internal energy at 0 K (Hartree): -403.083866
Internal energy at 298.15 K (Hartree): -403.076332
Enthalpy at 298.15 K (Hartree): -403.075388
Free energy at 298.15 K (Hartree): -403.115755
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1885.6764676711
Atomization energy at 298.15 K (kcal/mol): -1898.724262308
Atomization enthalpy at 298.15 K (kcal/mol): -1909.986166331
Atomization free energy at 298.15 K (kcal/mol): -1749.43861619