Molecule SMILES: CC12C3C1N1C3CC21C
Rotational constants A, B, C (GHz): 2.33741, 2.18651, 1.59262
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 949.7593
Zero-point vibrational energy (Hartree): 0.171302
Internal energy at 0 K (Hartree): -365.937651
Internal energy at 298.15 K (Hartree): -365.929984
Enthalpy at 298.15 K (Hartree): -365.929039
Free energy at 298.15 K (Hartree): -365.969106
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1930.601091999
Atomization energy at 298.15 K (kcal/mol): -1943.566055448
Atomization enthalpy at 298.15 K (kcal/mol): -1954.827331962
Atomization free energy at 298.15 K (kcal/mol): -1794.3469252841