Molecule SMILES: CC1(Cc2n1ccn2)C
Rotational constants A, B, C (GHz): 3.35174, 1.37227, 1.24413
Dipole moment mu (Debye): 4.1727
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1091.3912
Zero-point vibrational energy (Hartree): 0.160244
Internal energy at 0 K (Hartree): -382.088122
Internal energy at 298.15 K (Hartree): -382.079896
Enthalpy at 298.15 K (Hartree): -382.078952
Free energy at 298.15 K (Hartree): -382.121029
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1876.418827394
Atomization energy at 298.15 K (kcal/mol): -1888.1438330591
Atomization enthalpy at 298.15 K (kcal/mol): -1898.812741077
Atomization free energy at 298.15 K (kcal/mol): -1747.4531777141