Molecule SMILES: CC12CCC=C3CN1C23
Rotational constants A, B, C (GHz): 2.49969, 2.0767, 1.35955
Dipole moment mu (Debye): 1.4116
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 993.9043
Zero-point vibrational energy (Hartree): 0.172319
Internal energy at 0 K (Hartree): -365.933188
Internal energy at 298.15 K (Hartree): -365.925752
Enthalpy at 298.15 K (Hartree): -365.924807
Free energy at 298.15 K (Hartree): -365.964354
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1927.800519332
Atomization energy at 298.15 K (kcal/mol): -1940.9104373601
Atomization enthalpy at 298.15 K (kcal/mol): -1952.171713874
Atomization free energy at 298.15 K (kcal/mol): -1791.3650025161