Molecule SMILES: CCCCN1CC1(C)C
Rotational constants A, B, C (GHz): 4.23632, 0.61638, 0.59122
Dipole moment mu (Debye): 1.0591
Isotropic polarizability alpha (Bohr^3): 95.03
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 2069.8384
Zero-point vibrational energy (Hartree): 0.238001
Internal energy at 0 K (Hartree): -369.601122
Internal energy at 298.15 K (Hartree): -369.589674
Enthalpy at 298.15 K (Hartree): -369.58873
Free energy at 298.15 K (Hartree): -369.638291
Heat capacity at 298.15 K (cal/mol K): 41.737
Atomization energy at 0 K (kcal/mol): -2345.907255996
Atomization energy at 298.15 K (kcal/mol): -2361.8309243801
Atomization enthalpy at 298.15 K (kcal/mol): -2376.650804433
Atomization free energy at 298.15 K (kcal/mol): -2173.125790391