Molecule SMILES: COCC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.16178, 0.92303, 0.8038
Dipole moment mu (Debye): 0.8778
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1490.7204
Zero-point vibrational energy (Hartree): 0.17013
Internal energy at 0 K (Hartree): -440.215774
Internal energy at 298.15 K (Hartree): -440.206296
Enthalpy at 298.15 K (Hartree): -440.205352
Free energy at 298.15 K (Hartree): -440.251286
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1831.7740720801
Atomization energy at 298.15 K (kcal/mol): -1843.601361712
Atomization enthalpy at 298.15 K (kcal/mol): -1854.863265735
Atomization free energy at 298.15 K (kcal/mol): -1697.553662034