Molecule SMILES: CC1(O)C2COCC1N2
Rotational constants A, B, C (GHz): 2.55984, 1.66683, 1.50559
Dipole moment mu (Debye): 2.1084
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 990.2564
Zero-point vibrational energy (Hartree): 0.172251
Internal energy at 0 K (Hartree): -440.252963
Internal energy at 298.15 K (Hartree): -440.24483
Enthalpy at 298.15 K (Hartree): -440.243885
Free energy at 298.15 K (Hartree): -440.284877
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1855.1105042811
Atomization energy at 298.15 K (kcal/mol): -1867.781793518
Atomization enthalpy at 298.15 K (kcal/mol): -1879.043070032
Atomization free energy at 298.15 K (kcal/mol): -1718.632316853