Molecule SMILES: Cc1cc(on1)C(C)C
Rotational constants A, B, C (GHz): 4.09537, 0.92592, 0.90935
Dipole moment mu (Debye): 2.8885
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1424.2842
Zero-point vibrational energy (Hartree): 0.169829
Internal energy at 0 K (Hartree): -403.169452
Internal energy at 298.15 K (Hartree): -403.159897
Enthalpy at 298.15 K (Hartree): -403.158953
Free energy at 298.15 K (Hartree): -403.204272
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1939.3824529451
Atomization energy at 298.15 K (kcal/mol): -1951.1620518931
Atomization enthalpy at 298.15 K (kcal/mol): -1962.423955916
Atomization free energy at 298.15 K (kcal/mol): -1804.9838303431