Molecule SMILES: CCC12CN3C1CCC23
Rotational constants A, B, C (GHz): 2.77305, 1.46502, 1.27141
Dipole moment mu (Debye): 1.8899
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1127.4631
Zero-point vibrational energy (Hartree): 0.196353
Internal energy at 0 K (Hartree): -367.164629
Internal energy at 298.15 K (Hartree): -367.156574
Enthalpy at 298.15 K (Hartree): -367.15563
Free energy at 298.15 K (Hartree): -367.197243
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -2072.689209887
Atomization energy at 298.15 K (kcal/mol): -2087.187805332
Atomization enthalpy at 298.15 K (kcal/mol): -2099.635701365
Atomization free energy at 298.15 K (kcal/mol): -1923.7913643311