Molecule SMILES: CC(C)Cc1ccon1
Rotational constants A, B, C (GHz): 4.01015, 0.90667, 0.82164
Dipole moment mu (Debye): 2.708
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1457.0523
Zero-point vibrational energy (Hartree): 0.17061
Internal energy at 0 K (Hartree): -403.157414
Internal energy at 298.15 K (Hartree): -403.148317
Enthalpy at 298.15 K (Hartree): -403.147373
Free energy at 298.15 K (Hartree): -403.192295
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1931.8284996031
Atomization energy at 298.15 K (kcal/mol): -1943.8954976731
Atomization enthalpy at 298.15 K (kcal/mol): -1955.157401696
Atomization free energy at 298.15 K (kcal/mol): -1797.4681550501