Molecule SMILES: C(=O)C(=O)n1nnnn1
Rotational constants A, B, C (GHz): 4.72752, 1.15221, 0.92642
Dipole moment mu (Debye): 1.7467
Isotropic polarizability alpha (Bohr^3): 55.59
HOMO energy (Hartree): -0.3076
LUMO energy (Hartree): -0.1475
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1103.0292
Zero-point vibrational energy (Hartree): 0.052048
Internal energy at 0 K (Hartree): -500.862536
Internal energy at 298.15 K (Hartree): -500.855186
Enthalpy at 298.15 K (Hartree): -500.854242
Free energy at 298.15 K (Hartree): -500.895912
Heat capacity at 298.15 K (cal/mol K): 24.066
Atomization energy at 0 K (kcal/mol): -1016.725222304
Atomization energy at 298.15 K (kcal/mol): -1020.999813612
Atomization enthalpy at 298.15 K (kcal/mol): -1026.331757585
Atomization free energy at 298.15 K (kcal/mol): -946.786834218