Molecule SMILES: CC1C2OC(=N)OC12C
Rotational constants A, B, C (GHz): 2.42631, 1.63986, 1.31454
Dipole moment mu (Debye): 4.1469
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1052.923
Zero-point vibrational energy (Hartree): 0.147024
Internal energy at 0 K (Hartree): -439.095873
Internal energy at 298.15 K (Hartree): -439.087411
Enthalpy at 298.15 K (Hartree): -439.086467
Free energy at 298.15 K (Hartree): -439.128779
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1756.877735385
Atomization energy at 298.15 K (kcal/mol): -1767.565468673
Atomization enthalpy at 298.15 K (kcal/mol): -1777.6413806861
Atomization free energy at 298.15 K (kcal/mol): -1634.392998657