Molecule SMILES: CCC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.50417, 1.46462, 1.3443
Dipole moment mu (Debye): 1.9585
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1043.2926
Zero-point vibrational energy (Hartree): 0.172156
Internal energy at 0 K (Hartree): -365.930356
Internal energy at 298.15 K (Hartree): -365.922968
Enthalpy at 298.15 K (Hartree): -365.922023
Free energy at 298.15 K (Hartree): -365.962123
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1926.0234138441
Atomization energy at 298.15 K (kcal/mol): -1939.1634523041
Atomization enthalpy at 298.15 K (kcal/mol): -1950.424728818
Atomization free energy at 298.15 K (kcal/mol): -1789.9650299371