Molecule SMILES: CC12C3N1C1CC2C31C
Rotational constants A, B, C (GHz): 3.06453, 1.64996, 1.49433
Dipole moment mu (Debye): 1.8168
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1000.9411
Zero-point vibrational energy (Hartree): 0.171131
Internal energy at 0 K (Hartree): -365.942248
Internal energy at 298.15 K (Hartree): -365.93452
Enthalpy at 298.15 K (Hartree): -365.933576
Free energy at 298.15 K (Hartree): -365.973803
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1933.485750872
Atomization energy at 298.15 K (kcal/mol): -1946.4124362721
Atomization enthalpy at 298.15 K (kcal/mol): -1957.674340295
Atomization free energy at 298.15 K (kcal/mol): -1797.294335057