Molecule SMILES: c1c[nH]cc1C2CC2
Rotational constants A, B, C (GHz): 5.8584, 1.35679, 1.20711
Dipole moment mu (Debye): 1.6766
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1014.5104
Zero-point vibrational energy (Hartree): 0.144536
Internal energy at 0 K (Hartree): -326.747922
Internal energy at 298.15 K (Hartree): -326.740796
Enthalpy at 298.15 K (Hartree): -326.739852
Free energy at 298.15 K (Hartree): -326.78034
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1715.7351078001
Atomization energy at 298.15 K (kcal/mol): -1726.3732678771
Atomization enthalpy at 298.15 K (kcal/mol): -1735.856811394
Atomization free energy at 298.15 K (kcal/mol): -1602.5833124291