Molecule SMILES: CN1C2C1C(CO)C2O
Rotational constants A, B, C (GHz): 3.10994, 1.17189, 1.03639
Dipole moment mu (Debye): 2.4967
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1226.199
Zero-point vibrational energy (Hartree): 0.170661
Internal energy at 0 K (Hartree): -440.219572
Internal energy at 298.15 K (Hartree): -440.210653
Enthalpy at 298.15 K (Hartree): -440.209709
Free energy at 298.15 K (Hartree): -440.252806
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1834.1573512621
Atomization energy at 298.15 K (kcal/mol): -1846.335418425
Atomization enthalpy at 298.15 K (kcal/mol): -1857.597322448
Atomization free energy at 298.15 K (kcal/mol): -1698.5074757141