Molecule SMILES: CCCN1CC1(C)C
Rotational constants A, B, C (GHz): 4.42563, 0.97909, 0.92081
Dipole moment mu (Debye): 1.0264
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1409.8826
Zero-point vibrational energy (Hartree): 0.209664
Internal energy at 0 K (Hartree): -330.312696
Internal energy at 298.15 K (Hartree): -330.30263
Enthalpy at 298.15 K (Hartree): -330.301686
Free energy at 298.15 K (Hartree): -330.347534
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -2069.108016024
Atomization energy at 298.15 K (kcal/mol): -2083.2326161051
Atomization enthalpy at 298.15 K (kcal/mol): -2096.274135652
Atomization free energy at 298.15 K (kcal/mol): -1917.361907117