Molecule SMILES: CCC1NC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.05839, 1.417, 0.91905
Dipole moment mu (Debye): 3.3561
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1276.4852
Zero-point vibrational energy (Hartree): 0.145817
Internal energy at 0 K (Hartree): -439.119054
Internal energy at 298.15 K (Hartree): -439.109612
Enthalpy at 298.15 K (Hartree): -439.108668
Free energy at 298.15 K (Hartree): -439.154276
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1771.4240215141
Atomization energy at 298.15 K (kcal/mol): -1781.4967959821
Atomization enthalpy at 298.15 K (kcal/mol): -1791.572707995
Atomization free energy at 298.15 K (kcal/mol): -1650.39259563