Molecule SMILES: CCC1(NC1C=O)C=O
Rotational constants A, B, C (GHz): 2.51552, 1.06687, 0.92173
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1327.0361
Zero-point vibrational energy (Hartree): 0.144818
Internal energy at 0 K (Hartree): -439.081577
Internal energy at 298.15 K (Hartree): -439.072032
Enthalpy at 298.15 K (Hartree): -439.071088
Free energy at 298.15 K (Hartree): -439.116515
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1747.906866721
Atomization energy at 298.15 K (kcal/mol): -1757.915007762
Atomization enthalpy at 298.15 K (kcal/mol): -1767.990919775
Atomization free energy at 298.15 K (kcal/mol): -1626.697228281