Molecule SMILES: Cc1c2c(c[nH]1)CC=C2
Rotational constants A, B, C (GHz): 3.22063, 1.55482, 1.06237
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1119.6711
Zero-point vibrational energy (Hartree): 0.149972
Internal energy at 0 K (Hartree): -364.865306
Internal energy at 298.15 K (Hartree): -364.857541
Enthalpy at 298.15 K (Hartree): -364.856596
Free energy at 298.15 K (Hartree): -364.897452
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1885.546573308
Atomization energy at 298.15 K (kcal/mol): -1896.6729353871
Atomization enthalpy at 298.15 K (kcal/mol): -1906.748219891
Atomization free energy at 298.15 K (kcal/mol): -1763.0969770841