Molecule SMILES: CC12OC(=N)C3C1CC23
Rotational constants A, B, C (GHz): 3.09172, 1.73819, 1.2919
Dipole moment mu (Debye): 3.183
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 996.3226
Zero-point vibrational energy (Hartree): 0.149354
Internal energy at 0 K (Hartree): -401.928208
Internal energy at 298.15 K (Hartree): -401.921149
Enthalpy at 298.15 K (Hartree): -401.920205
Free energy at 298.15 K (Hartree): -401.95932
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1788.342291663
Atomization energy at 298.15 K (kcal/mol): -1799.911047587
Atomization enthalpy at 298.15 K (kcal/mol): -1809.9869596
Atomization free energy at 298.15 K (kcal/mol): -1664.987827461