Molecule SMILES: COCC12CC(N1)C2O
Rotational constants A, B, C (GHz): 3.28674, 1.0367, 0.91926
Dipole moment mu (Debye): 1.9548
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1347.3535
Zero-point vibrational energy (Hartree): 0.170867
Internal energy at 0 K (Hartree): -440.201434
Internal energy at 298.15 K (Hartree): -440.192622
Enthalpy at 298.15 K (Hartree): -440.191678
Free energy at 298.15 K (Hartree): -440.235488
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1822.7755930201
Atomization energy at 298.15 K (kcal/mol): -1835.020803646
Atomization enthalpy at 298.15 K (kcal/mol): -1846.282707669
Atomization free energy at 298.15 K (kcal/mol): -1687.640274852