Molecule SMILES: CC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.55164, 2.94482, 2.6567
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.1005
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 615.8598
Zero-point vibrational energy (Hartree): 0.138272
Internal energy at 0 K (Hartree): -288.579114
Internal energy at 298.15 K (Hartree): -288.573228
Enthalpy at 298.15 K (Hartree): -288.572284
Free energy at 298.15 K (Hartree): -288.608362
Heat capacity at 298.15 K (cal/mol K): 23.342
Atomization energy at 0 K (kcal/mol): -1513.654619476
Atomization energy at 298.15 K (kcal/mol): -1524.18171046
Atomization enthalpy at 298.15 K (kcal/mol): -1533.072885481
Atomization free energy at 298.15 K (kcal/mol): -1407.64073898