Molecule SMILES: CN1C2C(O)C2(O)C1=O
Rotational constants A, B, C (GHz): 2.18149, 1.71408, 1.31573
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1018.6958
Zero-point vibrational energy (Hartree): 0.122414
Internal energy at 0 K (Hartree): -474.995832
Internal energy at 298.15 K (Hartree): -474.986937
Enthalpy at 298.15 K (Hartree): -474.985993
Free energy at 298.15 K (Hartree): -475.029086
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1557.7678746671
Atomization energy at 298.15 K (kcal/mol): -1566.406163561
Atomization enthalpy at 298.15 K (kcal/mol): -1575.296083564
Atomization free energy at 298.15 K (kcal/mol): -1448.616449171