Molecule SMILES: CCc1cc([nH]c1C)C
Rotational constants A, B, C (GHz): 2.44498, 1.19455, 0.86082
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1443.1306
Zero-point vibrational energy (Hartree): 0.193576
Internal energy at 0 K (Hartree): -367.273496
Internal energy at 298.15 K (Hartree): -367.263108
Enthalpy at 298.15 K (Hartree): -367.262164
Free energy at 298.15 K (Hartree): -367.309269
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -2141.0042321901
Atomization energy at 298.15 K (kcal/mol): -2154.0388491381
Atomization enthalpy at 298.15 K (kcal/mol): -2166.486745171
Atomization free energy at 298.15 K (kcal/mol): -1994.088687565