Molecule SMILES: CC1(CC1)c2cnn[nH]2
Rotational constants A, B, C (GHz): 3.62213, 1.15941, 1.08821
Dipole moment mu (Debye): 4.8742
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1173.7536
Zero-point vibrational energy (Hartree): 0.149108
Internal energy at 0 K (Hartree): -398.121345
Internal energy at 298.15 K (Hartree): -398.113195
Enthalpy at 298.15 K (Hartree): -398.112251
Free energy at 298.15 K (Hartree): -398.155058
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1748.6623875571
Atomization energy at 298.15 K (kcal/mol): -1759.5459036531
Atomization enthalpy at 298.15 K (kcal/mol): -1769.621815666
Atomization free energy at 298.15 K (kcal/mol): -1626.5798840981