Molecule SMILES: C1C2C3C4C1OC4CN23
Rotational constants A, B, C (GHz): 2.7561, 2.32979, 1.81136
Dipole moment mu (Debye): 1.4945
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 823.9596
Zero-point vibrational energy (Hartree): 0.152112
Internal energy at 0 K (Hartree): -401.924559
Internal energy at 298.15 K (Hartree): -401.91876
Enthalpy at 298.15 K (Hartree): -401.917816
Free energy at 298.15 K (Hartree): -401.954435
Heat capacity at 298.15 K (cal/mol K): 25.212
Atomization energy at 0 K (kcal/mol): -1786.0525113221
Atomization energy at 298.15 K (kcal/mol): -1798.4119285861
Atomization enthalpy at 298.15 K (kcal/mol): -1808.487840599
Atomization free energy at 298.15 K (kcal/mol): -1661.922445996