Molecule SMILES: CC1OC1C1=CC=NO1
Rotational constants A, B, C (GHz): 3.90133, 1.16483, 1.03061
Dipole moment mu (Debye): 3.5425
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1165.9084
Zero-point vibrational energy (Hartree): 0.124184
Internal energy at 0 K (Hartree): -437.860392
Internal energy at 298.15 K (Hartree): -437.852578
Enthalpy at 298.15 K (Hartree): -437.851634
Free energy at 298.15 K (Hartree): -437.893493
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1609.4539084701
Atomization energy at 298.15 K (kcal/mol): -1618.771162102
Atomization enthalpy at 298.15 K (kcal/mol): -1627.661082105
Atomization free energy at 298.15 K (kcal/mol): -1500.462497769