Molecule SMILES: Cc1cc[nH]c1C2CC2
Rotational constants A, B, C (GHz): 2.83811, 1.3028, 0.96693
Dipole moment mu (Debye): 1.6604
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1267.0573
Zero-point vibrational energy (Hartree): 0.171879
Internal energy at 0 K (Hartree): -366.042571
Internal energy at 298.15 K (Hartree): -366.033584
Enthalpy at 298.15 K (Hartree): -366.03264
Free energy at 298.15 K (Hartree): -366.077845
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1996.439336279
Atomization energy at 298.15 K (kcal/mol): -2008.5759878481
Atomization enthalpy at 298.15 K (kcal/mol): -2019.837891871
Atomization free energy at 298.15 K (kcal/mol): -1862.581626435