Molecule SMILES: CC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.30655, 2.48902, 2.02509
Dipole moment mu (Debye): 3.8759
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 732.4331
Zero-point vibrational energy (Hartree): 0.117532
Internal energy at 0 K (Hartree): -362.525854
Internal energy at 298.15 K (Hartree): -362.519212
Enthalpy at 298.15 K (Hartree): -362.518268
Free energy at 298.15 K (Hartree): -362.556224
Heat capacity at 298.15 K (cal/mol K): 25.938
Atomization energy at 0 K (kcal/mol): -1440.052206339
Atomization energy at 298.15 K (kcal/mol): -1449.216347775
Atomization enthalpy at 298.15 K (kcal/mol): -1457.513899282
Atomization free energy at 298.15 K (kcal/mol): -1338.730210636