Molecule SMILES: CCC12COCC1N2C
Rotational constants A, B, C (GHz): 2.57296, 1.35897, 1.20107
Dipole moment mu (Debye): 0.7889
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1185.6373
Zero-point vibrational energy (Hartree): 0.194346
Internal energy at 0 K (Hartree): -404.327171
Internal energy at 298.15 K (Hartree): -404.317952
Enthalpy at 298.15 K (Hartree): -404.317008
Free energy at 298.15 K (Hartree): -404.360938
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -2038.0099250021
Atomization energy at 298.15 K (kcal/mol): -2051.777472462
Atomization enthalpy at 298.15 K (kcal/mol): -2064.225368495
Atomization free energy at 298.15 K (kcal/mol): -1889.579573651