Molecule SMILES: CN1C2C3C1C2C31CC1
Rotational constants A, B, C (GHz): 5.25631, 1.11135, 1.10151
Dipole moment mu (Debye): 1.0339
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1193.5289
Zero-point vibrational energy (Hartree): 0.170745
Internal energy at 0 K (Hartree): -365.888557
Internal energy at 298.15 K (Hartree): -365.880944
Enthalpy at 298.15 K (Hartree): -365.88
Free energy at 298.15 K (Hartree): -365.920222
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1899.794165153
Atomization energy at 298.15 K (kcal/mol): -1912.7930140881
Atomization enthalpy at 298.15 K (kcal/mol): -1924.054918111
Atomization free energy at 298.15 K (kcal/mol): -1763.671775328