Molecule SMILES: CC12C3C1N1CC3C21C
Rotational constants A, B, C (GHz): 2.67388, 1.95256, 1.49161
Dipole moment mu (Debye): 1.5752
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 974.9287
Zero-point vibrational energy (Hartree): 0.17126
Internal energy at 0 K (Hartree): -365.9334
Internal energy at 298.15 K (Hartree): -365.92566
Enthalpy at 298.15 K (Hartree): -365.924716
Free energy at 298.15 K (Hartree): -365.964993
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1927.93355124
Atomization energy at 298.15 K (kcal/mol): -1940.852706532
Atomization enthalpy at 298.15 K (kcal/mol): -1952.114610555
Atomization free energy at 298.15 K (kcal/mol): -1791.765980767