Molecule SMILES: COC(=O)n1nnnn1
Rotational constants A, B, C (GHz): 4.88778, 1.15457, 0.93952
Dipole moment mu (Debye): 4.9361
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.3217
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1144.0567
Zero-point vibrational energy (Hartree): 0.076646
Internal energy at 0 K (Hartree): -502.083693
Internal energy at 298.15 K (Hartree): -502.07593
Enthalpy at 298.15 K (Hartree): -502.074985
Free energy at 298.15 K (Hartree): -502.117282
Heat capacity at 298.15 K (cal/mol K): 25.626
Atomization energy at 0 K (kcal/mol): -1155.160610303
Atomization energy at 298.15 K (kcal/mol): -1160.953145882
Atomization enthalpy at 298.15 K (kcal/mol): -1167.470454356
Atomization free energy at 298.15 K (kcal/mol): -1071.984919862