Molecule SMILES: CCC1(C)CC1N1CC1
Rotational constants A, B, C (GHz): 2.85294, 0.9834, 0.904
Dipole moment mu (Debye): 1.0502
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1475.7958
Zero-point vibrational energy (Hartree): 0.216031
Internal energy at 0 K (Hartree): -368.375
Internal energy at 298.15 K (Hartree): -368.364867
Enthalpy at 298.15 K (Hartree): -368.363923
Free energy at 298.15 K (Hartree): -368.410092
Heat capacity at 298.15 K (cal/mol K): 38.304
Atomization energy at 0 K (kcal/mol): -2204.3562858121
Atomization energy at 298.15 K (kcal/mol): -2219.3280230431
Atomization enthalpy at 298.15 K (kcal/mol): -2232.961911086
Atomization free energy at 298.15 K (kcal/mol): -2043.6424457861