Molecule SMILES: CC1(Cn2c1cnn2)C
Rotational constants A, B, C (GHz): 3.47266, 1.31783, 1.21474
Dipole moment mu (Debye): 5.4541
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1093.6407
Zero-point vibrational energy (Hartree): 0.148609
Internal energy at 0 K (Hartree): -398.100012
Internal energy at 298.15 K (Hartree): -398.091977
Enthalpy at 298.15 K (Hartree): -398.091033
Free energy at 298.15 K (Hartree): -398.132446
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1735.27573806
Atomization energy at 298.15 K (kcal/mol): -1746.231417691
Atomization enthalpy at 298.15 K (kcal/mol): -1756.307329704
Atomization free energy at 298.15 K (kcal/mol): -1612.3906505901