Molecule SMILES: CC1(CC1)c2cn[nH]n2
Rotational constants A, B, C (GHz): 3.61927, 1.27449, 1.0249
Dipole moment mu (Debye): 0.5918
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1167.0819
Zero-point vibrational energy (Hartree): 0.149806
Internal energy at 0 K (Hartree): -398.128955
Internal energy at 298.15 K (Hartree): -398.120964
Enthalpy at 298.15 K (Hartree): -398.12002
Free energy at 298.15 K (Hartree): -398.161893
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1753.4377310471
Atomization energy at 298.15 K (kcal/mol): -1764.4210210741
Atomization enthalpy at 298.15 K (kcal/mol): -1774.496933087
Atomization free energy at 298.15 K (kcal/mol): -1630.8689081131