Molecule SMILES: COC(C)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.75755, 0.99883, 0.9461
Dipole moment mu (Debye): 3.7734
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1317.3429
Zero-point vibrational energy (Hartree): 0.146583
Internal energy at 0 K (Hartree): -439.069243
Internal energy at 298.15 K (Hartree): -439.060231
Enthalpy at 298.15 K (Hartree): -439.059287
Free energy at 298.15 K (Hartree): -439.104086
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1740.1671707151
Atomization energy at 298.15 K (kcal/mol): -1750.509774053
Atomization enthalpy at 298.15 K (kcal/mol): -1760.585686066
Atomization free energy at 298.15 K (kcal/mol): -1618.89791892