Molecule SMILES: CCc1c(c(no1)C)C
Rotational constants A, B, C (GHz): 2.92324, 1.19765, 0.91327
Dipole moment mu (Debye): 3.1744
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1345.9824
Zero-point vibrational energy (Hartree): 0.169511
Internal energy at 0 K (Hartree): -403.17381
Internal energy at 298.15 K (Hartree): -403.163939
Enthalpy at 298.15 K (Hartree): -403.162994
Free energy at 298.15 K (Hartree): -403.209156
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1942.1171371671
Atomization energy at 298.15 K (kcal/mol): -1953.6984432711
Atomization enthalpy at 298.15 K (kcal/mol): -1964.959719785
Atomization free energy at 298.15 K (kcal/mol): -1808.0485842991