Molecule SMILES: COCCOCC1CN1
Rotational constants A, B, C (GHz): 2.53897, 0.97966, 0.77678
Dipole moment mu (Debye): 3.1443
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1543.2883
Zero-point vibrational energy (Hartree): 0.193155
Internal energy at 0 K (Hartree): -441.428082
Internal energy at 298.15 K (Hartree): -441.417705
Enthalpy at 298.15 K (Hartree): -441.416761
Free energy at 298.15 K (Hartree): -441.465292
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -1964.6566329381
Atomization energy at 298.15 K (kcal/mol): -1977.696897467
Atomization enthalpy at 298.15 K (kcal/mol): -1990.1447935
Atomization free energy at 298.15 K (kcal/mol): -1818.130771402