Molecule SMILES: CC1C=CC2C3CC2C13
Rotational constants A, B, C (GHz): 2.99157, 1.66514, 1.28999
Dipole moment mu (Debye): 0.1945
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1055.8362
Zero-point vibrational energy (Hartree): 0.185565
Internal energy at 0 K (Hartree): -349.9245
Internal energy at 298.15 K (Hartree): -349.917315
Enthalpy at 298.15 K (Hartree): -349.916371
Free energy at 298.15 K (Hartree): -349.95571
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -2070.9528924841
Atomization energy at 298.15 K (kcal/mol): -2085.109495524
Atomization enthalpy at 298.15 K (kcal/mol): -2096.964395552
Atomization free energy at 298.15 K (kcal/mol): -1928.1676120971