Molecule SMILES: N=COC1CC(=O)C1
Rotational constants A, B, C (GHz): 8.48681, 0.94591, 0.89474
Dipole moment mu (Debye): 3.0857
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1226.7456
Zero-point vibrational energy (Hartree): 0.116902
Internal energy at 0 K (Hartree): -399.799058
Internal energy at 298.15 K (Hartree): -399.791126
Enthalpy at 298.15 K (Hartree): -399.790182
Free energy at 298.15 K (Hartree): -399.832853
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1474.814322412
Atomization energy at 298.15 K (kcal/mol): -1483.168349729
Atomization enthalpy at 298.15 K (kcal/mol): -1491.465901236
Atomization free energy at 298.15 K (kcal/mol): -1375.385521362