Molecule SMILES: CC1(NC1C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.82135, 1.06287, 0.98055
Dipole moment mu (Debye): 4.3628
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1259.2536
Zero-point vibrational energy (Hartree): 0.134246
Internal energy at 0 K (Hartree): -455.167385
Internal energy at 298.15 K (Hartree): -455.15788
Enthalpy at 298.15 K (Hartree): -455.156936
Free energy at 298.15 K (Hartree): -455.201956
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1653.1479876491
Atomization energy at 298.15 K (kcal/mol): -1662.292048797
Atomization enthalpy at 298.15 K (kcal/mol): -1671.774964805
Atomization free energy at 298.15 K (kcal/mol): -1538.085427373