Molecule SMILES: CN1C2C3C1C2C3(C)C
Rotational constants A, B, C (GHz): 3.91788, 1.21213, 1.10919
Dipole moment mu (Debye): 1.1842
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1215.0412
Zero-point vibrational energy (Hartree): 0.192737
Internal energy at 0 K (Hartree): -367.118227
Internal energy at 298.15 K (Hartree): -367.109515
Enthalpy at 298.15 K (Hartree): -367.10857
Free energy at 298.15 K (Hartree): -367.150731
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -2043.571537269
Atomization energy at 298.15 K (kcal/mol): -2057.657859301
Atomization enthalpy at 298.15 K (kcal/mol): -2070.105127825
Atomization free energy at 298.15 K (kcal/mol): -1894.604665723