Molecule SMILES: CC12CN3C1CCC23
Rotational constants A, B, C (GHz): 3.1927, 2.36384, 1.9468
Dipole moment mu (Debye): 1.8549
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 802.6825
Zero-point vibrational energy (Hartree): 0.16769
Internal energy at 0 K (Hartree): -327.87709
Internal energy at 298.15 K (Hartree): -327.870365
Enthalpy at 298.15 K (Hartree): -327.869421
Free energy at 298.15 K (Hartree): -327.907528
Heat capacity at 298.15 K (cal/mol K): 27.33
Atomization energy at 0 K (kcal/mol): -1796.446570398
Atomization energy at 298.15 K (kcal/mol): -1809.113467072
Atomization enthalpy at 298.15 K (kcal/mol): -1819.783002599
Atomization free energy at 298.15 K (kcal/mol): -1668.6813454351