Molecule SMILES: CC12CC3CC4C1N2C34
Rotational constants A, B, C (GHz): 3.31423, 1.79149, 1.54738
Dipole moment mu (Debye): 1.5783
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 943.2982
Zero-point vibrational energy (Hartree): 0.173892
Internal energy at 0 K (Hartree): -365.973576
Internal energy at 298.15 K (Hartree): -365.9668
Enthalpy at 298.15 K (Hartree): -365.965856
Free energy at 298.15 K (Hartree): -366.004186
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1953.144352824
Atomization energy at 298.15 K (kcal/mol): -1966.6684267921
Atomization enthalpy at 298.15 K (kcal/mol): -1977.930330815
Atomization free energy at 298.15 K (kcal/mol): -1816.3599410041