Molecule SMILES: CCC1C2CN3C2C13C
Rotational constants A, B, C (GHz): 2.62777, 1.444, 1.12529
Dipole moment mu (Debye): 1.6538
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1197.0059
Zero-point vibrational energy (Hartree): 0.1944
Internal energy at 0 K (Hartree): -367.156593
Internal energy at 298.15 K (Hartree): -367.147853
Enthalpy at 298.15 K (Hartree): -367.146909
Free energy at 298.15 K (Hartree): -367.189883
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -2067.646547563
Atomization energy at 298.15 K (kcal/mol): -2081.7152993431
Atomization enthalpy at 298.15 K (kcal/mol): -2094.163195376
Atomization free energy at 298.15 K (kcal/mol): -1919.1728980911