Molecule SMILES: COCC1(O)CN2CC12
Rotational constants A, B, C (GHz): 3.49461, 1.03126, 0.95025
Dipole moment mu (Debye): 3.5719
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1322.5966
Zero-point vibrational energy (Hartree): 0.16983
Internal energy at 0 K (Hartree): -440.217305
Internal energy at 298.15 K (Hartree): -440.208232
Enthalpy at 298.15 K (Hartree): -440.207288
Free energy at 298.15 K (Hartree): -440.251319
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1832.7347883591
Atomization energy at 298.15 K (kcal/mol): -1844.816219136
Atomization enthalpy at 298.15 K (kcal/mol): -1856.078123159
Atomization free energy at 298.15 K (kcal/mol): -1697.574369831