Molecule SMILES: CCCC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 3.09898, 0.95056, 0.81451
Dipole moment mu (Debye): 0.936
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1541.2811
Zero-point vibrational energy (Hartree): 0.216294
Internal energy at 0 K (Hartree): -368.368008
Internal energy at 298.15 K (Hartree): -368.357977
Enthalpy at 298.15 K (Hartree): -368.357032
Free energy at 298.15 K (Hartree): -368.403751
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -2199.968742884
Atomization energy at 298.15 K (kcal/mol): -2215.0044860331
Atomization enthalpy at 298.15 K (kcal/mol): -2228.637746567
Atomization free energy at 298.15 K (kcal/mol): -2039.6634112171