Molecule SMILES: CCC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 3.37432, 1.23963, 1.14771
Dipole moment mu (Debye): 1.5536
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1195.032
Zero-point vibrational energy (Hartree): 0.19665
Internal energy at 0 K (Hartree): -367.154417
Internal energy at 298.15 K (Hartree): -367.146612
Enthalpy at 298.15 K (Hartree): -367.145668
Free energy at 298.15 K (Hartree): -367.186684
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -2066.2810879791
Atomization energy at 298.15 K (kcal/mol): -2080.9365606741
Atomization enthalpy at 298.15 K (kcal/mol): -2093.384456707
Atomization free energy at 298.15 K (kcal/mol): -1917.1654968001