Molecule SMILES: COCC12CC(O)C1N2
Rotational constants A, B, C (GHz): 4.33354, 0.87816, 0.81129
Dipole moment mu (Debye): 2.1408
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1468.1981
Zero-point vibrational energy (Hartree): 0.170067
Internal energy at 0 K (Hartree): -440.225322
Internal energy at 298.15 K (Hartree): -440.21595
Enthalpy at 298.15 K (Hartree): -440.215006
Free energy at 298.15 K (Hartree): -440.260012
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1837.7655280121
Atomization energy at 298.15 K (kcal/mol): -1849.6593335981
Atomization enthalpy at 298.15 K (kcal/mol): -1860.921237621
Atomization free energy at 298.15 K (kcal/mol): -1703.029305568