Molecule SMILES: CC1(NC1C1CC1)C#N
Rotational constants A, B, C (GHz): 3.14805, 0.96322, 0.9234
Dipole moment mu (Debye): 3.3618
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1366.2996
Zero-point vibrational energy (Hartree): 0.158839
Internal energy at 0 K (Hartree): -382.049684
Internal energy at 298.15 K (Hartree): -382.040455
Enthalpy at 298.15 K (Hartree): -382.039511
Free energy at 298.15 K (Hartree): -382.084166
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1852.298636452
Atomization energy at 298.15 K (kcal/mol): -1863.3942505901
Atomization enthalpy at 298.15 K (kcal/mol): -1874.063158608
Atomization free energy at 298.15 K (kcal/mol): -1724.321313447