Molecule SMILES: COCCN1CC(C1)O
Rotational constants A, B, C (GHz): 3.48108, 0.80478, 0.70987
Dipole moment mu (Debye): 2.2767
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1654.343
Zero-point vibrational energy (Hartree): 0.192769
Internal energy at 0 K (Hartree): -441.438183
Internal energy at 298.15 K (Hartree): -441.428093
Enthalpy at 298.15 K (Hartree): -441.427149
Free energy at 298.15 K (Hartree): -441.474236
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1970.995101347
Atomization energy at 298.15 K (kcal/mol): -1984.2154609591
Atomization enthalpy at 298.15 K (kcal/mol): -1996.663356992
Atomization free energy at 298.15 K (kcal/mol): -1823.7432118981