Molecule SMILES: c1cnn(c1)C2CCC2
Rotational constants A, B, C (GHz): 4.87854, 1.01676, 0.97088
Dipole moment mu (Debye): 2.3586
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1275.4294
Zero-point vibrational energy (Hartree): 0.162527
Internal energy at 0 K (Hartree): -382.081662
Internal energy at 298.15 K (Hartree): -382.074073
Enthalpy at 298.15 K (Hartree): -382.073129
Free energy at 298.15 K (Hartree): -382.114609
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1872.365119254
Atomization energy at 298.15 K (kcal/mol): -1884.4898481521
Atomization enthalpy at 298.15 K (kcal/mol): -1895.15875617
Atomization free energy at 298.15 K (kcal/mol): -1743.424569934