Molecule SMILES: N=COC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.73526, 1.05928, 0.98568
Dipole moment mu (Debye): 1.5379
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1171.2058
Zero-point vibrational energy (Hartree): 0.118424
Internal energy at 0 K (Hartree): -399.82256
Internal energy at 298.15 K (Hartree): -399.814682
Enthalpy at 298.15 K (Hartree): -399.813737
Free energy at 298.15 K (Hartree): -399.855623
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1489.56203893
Atomization energy at 298.15 K (kcal/mol): -1497.949951733
Atomization enthalpy at 298.15 K (kcal/mol): -1506.246875731
Atomization free energy at 298.15 K (kcal/mol): -1389.673901292