Molecule SMILES: CC1N=C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.56769, 1.99398, 1.36916
Dipole moment mu (Debye): 2.9022
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 935.282
Zero-point vibrational energy (Hartree): 0.121589
Internal energy at 0 K (Hartree): -437.742776
Internal energy at 298.15 K (Hartree): -437.735105
Enthalpy at 298.15 K (Hartree): -437.734161
Free energy at 298.15 K (Hartree): -437.77438
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1535.648809926
Atomization energy at 298.15 K (kcal/mol): -1545.055797345
Atomization enthalpy at 298.15 K (kcal/mol): -1553.945717348
Atomization free energy at 298.15 K (kcal/mol): -1425.718018252