Molecule SMILES: CC12CC3C4C1N4CC23
Rotational constants A, B, C (GHz): 2.76025, 2.02326, 1.76075
Dipole moment mu (Debye): 1.6779
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 897.6793
Zero-point vibrational energy (Hartree): 0.174491
Internal energy at 0 K (Hartree): -365.992028
Internal energy at 298.15 K (Hartree): -365.985452
Enthalpy at 298.15 K (Hartree): -365.984508
Free energy at 298.15 K (Hartree): -366.022446
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1964.7231488921
Atomization energy at 298.15 K (kcal/mol): -1978.3727246601
Atomization enthalpy at 298.15 K (kcal/mol): -1989.634628683
Atomization free energy at 298.15 K (kcal/mol): -1827.8182553441