Molecule SMILES: CCC1(CC1)C1CN1C
Rotational constants A, B, C (GHz): 2.46139, 1.16053, 1.06283
Dipole moment mu (Debye): 1.414
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1331.1923
Zero-point vibrational energy (Hartree): 0.21667
Internal energy at 0 K (Hartree): -368.36335
Internal energy at 298.15 K (Hartree): -368.353346
Enthalpy at 298.15 K (Hartree): -368.352401
Free energy at 298.15 K (Hartree): -368.398329
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -2197.0458059621
Atomization energy at 298.15 K (kcal/mol): -2212.0984918541
Atomization enthalpy at 298.15 K (kcal/mol): -2225.731752388
Atomization free energy at 298.15 K (kcal/mol): -2036.2610574191