Molecule SMILES: C1C2C3CC=CC2C13
Rotational constants A, B, C (GHz): 4.33752, 2.24187, 1.80534
Dipole moment mu (Debye): 0.2318
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 779.2906
Zero-point vibrational energy (Hartree): 0.157502
Internal energy at 0 K (Hartree): -310.634851
Internal energy at 298.15 K (Hartree): -310.62912
Enthalpy at 298.15 K (Hartree): -310.628176
Free energy at 298.15 K (Hartree): -310.664237
Heat capacity at 298.15 K (cal/mol K): 24.692
Atomization energy at 0 K (kcal/mol): -1793.3862090051
Atomization energy at 298.15 K (kcal/mol): -1805.7889243901
Atomization enthalpy at 298.15 K (kcal/mol): -1815.865463912
Atomization free energy at 298.15 K (kcal/mol): -1671.9544323791