Molecule SMILES: C1CC11C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.28059, 1.55402, 1.50724
Dipole moment mu (Debye): 1.7912
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 930.5192
Zero-point vibrational energy (Hartree): 0.149593
Internal energy at 0 K (Hartree): -364.701166
Internal energy at 298.15 K (Hartree): -364.694854
Enthalpy at 298.15 K (Hartree): -364.693909
Free energy at 298.15 K (Hartree): -364.731564
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1782.5472460481
Atomization energy at 298.15 K (kcal/mol): -1794.5853787041
Atomization enthalpy at 298.15 K (kcal/mol): -1804.660663208
Atomization free energy at 298.15 K (kcal/mol): -1659.0007640921