Molecule SMILES: OC12CC(OC1=N)C=C2
Rotational constants A, B, C (GHz): 2.57309, 2.03961, 1.55804
Dipole moment mu (Debye): 2.4066
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 883.9907
Zero-point vibrational energy (Hartree): 0.12631
Internal energy at 0 K (Hartree): -437.895817
Internal energy at 298.15 K (Hartree): -437.889092
Enthalpy at 298.15 K (Hartree): -437.888147
Free energy at 298.15 K (Hartree): -437.926478
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1631.6834147951
Atomization energy at 298.15 K (kcal/mol): -1641.684025728
Atomization enthalpy at 298.15 K (kcal/mol): -1650.573318222
Atomization free energy at 298.15 K (kcal/mol): -1521.160882134