Molecule SMILES: CN=C1OCC2(O)CC12
Rotational constants A, B, C (GHz): 4.02055, 1.11013, 1.00149
Dipole moment mu (Debye): 3.3223
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1228.0957
Zero-point vibrational energy (Hartree): 0.147126
Internal energy at 0 K (Hartree): -439.081659
Internal energy at 298.15 K (Hartree): -439.07297
Enthalpy at 298.15 K (Hartree): -439.072026
Free energy at 298.15 K (Hartree): -439.115151
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1747.958322459
Atomization energy at 298.15 K (kcal/mol): -1758.503611204
Atomization enthalpy at 298.15 K (kcal/mol): -1768.579523217
Atomization free energy at 298.15 K (kcal/mol): -1625.841306005