Molecule SMILES: CC12C3CC11CCC2N31
Rotational constants A, B, C (GHz): 2.51156, 2.04895, 1.70133
Dipole moment mu (Debye): 1.8307
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 928.0402
Zero-point vibrational energy (Hartree): 0.172688
Internal energy at 0 K (Hartree): -365.927256
Internal energy at 298.15 K (Hartree): -365.920085
Enthalpy at 298.15 K (Hartree): -365.91914
Free energy at 298.15 K (Hartree): -365.958299
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1924.0781359441
Atomization energy at 298.15 K (kcal/mol): -1937.3543438571
Atomization enthalpy at 298.15 K (kcal/mol): -1948.615620371
Atomization free energy at 298.15 K (kcal/mol): -1787.5654355211