Molecule SMILES: OC1CC1C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.32516, 1.46446, 1.18352
Dipole moment mu (Debye): 3.9844
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1118.7858
Zero-point vibrational energy (Hartree): 0.146803
Internal energy at 0 K (Hartree): -401.927349
Internal energy at 298.15 K (Hartree): -401.918465
Enthalpy at 298.15 K (Hartree): -401.917521
Free energy at 298.15 K (Hartree): -401.961084
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1787.8032614321
Atomization energy at 298.15 K (kcal/mol): -1798.2268134311
Atomization enthalpy at 298.15 K (kcal/mol): -1808.302725444
Atomization free energy at 298.15 K (kcal/mol): -1666.0947533371