Molecule SMILES: CCC12C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.1149, 1.58923, 1.42301
Dipole moment mu (Debye): 1.666
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1017.9029
Zero-point vibrational energy (Hartree): 0.172371
Internal energy at 0 K (Hartree): -365.938588
Internal energy at 298.15 K (Hartree): -365.931165
Enthalpy at 298.15 K (Hartree): -365.930221
Free energy at 298.15 K (Hartree): -365.970419
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1931.189067932
Atomization energy at 298.15 K (kcal/mol): -1944.3071435771
Atomization enthalpy at 298.15 K (kcal/mol): -1955.5690476
Atomization free energy at 298.15 K (kcal/mol): -1795.1708446011