Molecule SMILES: C1CC1C12CC3CN1C23
Rotational constants A, B, C (GHz): 3.94434, 1.2942, 1.21669
Dipole moment mu (Debye): 1.5505
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1107.7912
Zero-point vibrational energy (Hartree): 0.172834
Internal energy at 0 K (Hartree): -365.93217
Internal energy at 298.15 K (Hartree): -365.924837
Enthalpy at 298.15 K (Hartree): -365.923892
Free energy at 298.15 K (Hartree): -365.964068
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1927.16171517
Atomization energy at 298.15 K (kcal/mol): -1940.3362666251
Atomization enthalpy at 298.15 K (kcal/mol): -1951.597543139
Atomization free energy at 298.15 K (kcal/mol): -1791.1855349421