Molecule SMILES: CC1C=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.60353, 1.54395, 1.11333
Dipole moment mu (Debye): 3.6388
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1088.1427
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -437.943889
Internal energy at 298.15 K (Hartree): -437.935862
Enthalpy at 298.15 K (Hartree): -437.934918
Free energy at 298.15 K (Hartree): -437.977065
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1661.8490274431
Atomization energy at 298.15 K (kcal/mol): -1671.032621658
Atomization enthalpy at 298.15 K (kcal/mol): -1679.922541661
Atomization free energy at 298.15 K (kcal/mol): -1552.904679917