Molecule SMILES: OC(C#N)C1C2CCC12
Rotational constants A, B, C (GHz): 3.0273, 1.16236, 1.00482
Dipole moment mu (Debye): 4.0027
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1217.571
Zero-point vibrational energy (Hartree): 0.147987
Internal energy at 0 K (Hartree): -401.920121
Internal energy at 298.15 K (Hartree): -401.911586
Enthalpy at 298.15 K (Hartree): -401.910642
Free energy at 298.15 K (Hartree): -401.954069
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1783.26762638
Atomization energy at 298.15 K (kcal/mol): -1793.9101790201
Atomization enthalpy at 298.15 K (kcal/mol): -1803.986091033
Atomization free energy at 298.15 K (kcal/mol): -1661.692777702