Molecule SMILES: N=C1CCC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.88819, 1.50577, 1.02855
Dipole moment mu (Debye): 3.1868
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1075.9516
Zero-point vibrational energy (Hartree): 0.100901
Internal energy at 0 K (Hartree): -473.877531
Internal energy at 298.15 K (Hartree): -473.869868
Enthalpy at 298.15 K (Hartree): -473.868924
Free energy at 298.15 K (Hartree): -473.910622
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1483.875552372
Atomization energy at 298.15 K (kcal/mol): -1491.509826866
Atomization enthalpy at 298.15 K (kcal/mol): -1499.2137548591
Atomization free energy at 298.15 K (kcal/mol): -1387.992804681