Molecule SMILES: CCCN1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.52334, 0.84215, 0.83478
Dipole moment mu (Debye): 0.9862
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1508.5869
Zero-point vibrational energy (Hartree): 0.194251
Internal energy at 0 K (Hartree): -367.114907
Internal energy at 298.15 K (Hartree): -367.106449
Enthalpy at 298.15 K (Hartree): -367.105505
Free energy at 298.15 K (Hartree): -367.148462
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -2041.488207389
Atomization energy at 298.15 K (kcal/mol): -2055.7339167071
Atomization enthalpy at 298.15 K (kcal/mol): -2068.18181274
Atomization free energy at 298.15 K (kcal/mol): -1893.180847802