Molecule SMILES: CC1=Cc2c[nH]cc2C1
Rotational constants A, B, C (GHz): 4.92355, 1.18557, 0.96686
Dipole moment mu (Debye): 1.3879
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1209.6648
Zero-point vibrational energy (Hartree): 0.150123
Internal energy at 0 K (Hartree): -364.865841
Internal energy at 298.15 K (Hartree): -364.858225
Enthalpy at 298.15 K (Hartree): -364.857281
Free energy at 298.15 K (Hartree): -364.897528
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1885.882290623
Atomization energy at 298.15 K (kcal/mol): -1897.1021515431
Atomization enthalpy at 298.15 K (kcal/mol): -1907.178063556
Atomization free energy at 298.15 K (kcal/mol): -1763.1446677681