Molecule SMILES: CC1(CC1)c2ccon2
Rotational constants A, B, C (GHz): 3.57695, 1.27265, 1.02015
Dipole moment mu (Debye): 2.7031
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1173.9796
Zero-point vibrational energy (Hartree): 0.148059
Internal energy at 0 K (Hartree): -401.937157
Internal energy at 298.15 K (Hartree): -401.929153
Enthalpy at 298.15 K (Hartree): -401.928209
Free energy at 298.15 K (Hartree): -401.970398
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1793.9578697041
Atomization energy at 298.15 K (kcal/mol): -1804.933629623
Atomization enthalpy at 298.15 K (kcal/mol): -1815.009541636
Atomization free energy at 298.15 K (kcal/mol): -1671.9393721631