Molecule SMILES: CC1N=C2OC3C1C23O
Rotational constants A, B, C (GHz): 2.98937, 1.58954, 1.36079
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 979.8724
Zero-point vibrational energy (Hartree): 0.121616
Internal energy at 0 K (Hartree): -437.738921
Internal energy at 298.15 K (Hartree): -437.731173
Enthalpy at 298.15 K (Hartree): -437.730229
Free energy at 298.15 K (Hartree): -437.770701
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1533.229762731
Atomization energy at 298.15 K (kcal/mol): -1542.588431957
Atomization enthalpy at 298.15 K (kcal/mol): -1551.47835196
Atomization free energy at 298.15 K (kcal/mol): -1423.409412641