Molecule SMILES: CCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.57658, 1.58644, 1.46898
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 939.3882
Zero-point vibrational energy (Hartree): 0.167291
Internal energy at 0 K (Hartree): -327.871438
Internal energy at 298.15 K (Hartree): -327.864353
Enthalpy at 298.15 K (Hartree): -327.863409
Free energy at 298.15 K (Hartree): -327.902832
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1792.8998895301
Atomization energy at 298.15 K (kcal/mol): -1805.3408829641
Atomization enthalpy at 298.15 K (kcal/mol): -1816.010418491
Atomization free energy at 298.15 K (kcal/mol): -1665.734563171