Molecule SMILES: CC(C)(C)c1ccno1
Rotational constants A, B, C (GHz): 3.10665, 1.23436, 1.0983
Dipole moment mu (Debye): 3.0207
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1200.796
Zero-point vibrational energy (Hartree): 0.170003
Internal energy at 0 K (Hartree): -403.160509
Internal energy at 298.15 K (Hartree): -403.151414
Enthalpy at 298.15 K (Hartree): -403.15047
Free energy at 298.15 K (Hartree): -403.194246
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1933.7706399581
Atomization energy at 298.15 K (kcal/mol): -1945.8388930461
Atomization enthalpy at 298.15 K (kcal/mol): -1957.100797069
Atomization free energy at 298.15 K (kcal/mol): -1798.6924251091