Molecule SMILES: CC12C3C4CC1N2C34
Rotational constants A, B, C (GHz): 4.06098, 2.35312, 2.06661
Dipole moment mu (Debye): 1.7467
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 737.2183
Zero-point vibrational energy (Hartree): 0.144058
Internal energy at 0 K (Hartree): -326.677823
Internal energy at 298.15 K (Hartree): -326.671707
Enthalpy at 298.15 K (Hartree): -326.670763
Free energy at 298.15 K (Hartree): -326.707573
Heat capacity at 298.15 K (cal/mol K): 25.337
Atomization energy at 0 K (kcal/mol): -1671.747354409
Atomization energy at 298.15 K (kcal/mol): -1683.0192985761
Atomization enthalpy at 298.15 K (kcal/mol): -1692.502842093
Atomization free energy at 298.15 K (kcal/mol): -1556.9213650261