Molecule SMILES: CN(C=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.21207, 1.36042, 1.15161
Dipole moment mu (Debye): 5.1943
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1159.1544
Zero-point vibrational energy (Hartree): 0.145532
Internal energy at 0 K (Hartree): -439.103314
Internal energy at 298.15 K (Hartree): -439.093902
Enthalpy at 298.15 K (Hartree): -439.092957
Free energy at 298.15 K (Hartree): -439.13794
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1761.5470298541
Atomization energy at 298.15 K (kcal/mol): -1771.638629592
Atomization enthalpy at 298.15 K (kcal/mol): -1781.713914096
Atomization free energy at 298.15 K (kcal/mol): -1640.141608606