Molecule SMILES: CC1(CCC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.03452, 1.64729, 1.14207
Dipole moment mu (Debye): 3.3708
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1146.128
Zero-point vibrational energy (Hartree): 0.169737
Internal energy at 0 K (Hartree): -403.150232
Internal energy at 298.15 K (Hartree): -403.140633
Enthalpy at 298.15 K (Hartree): -403.139689
Free energy at 298.15 K (Hartree): -403.184557
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -1927.3217299651
Atomization energy at 298.15 K (kcal/mol): -1939.0737185171
Atomization enthalpy at 298.15 K (kcal/mol): -1950.33562254
Atomization free energy at 298.15 K (kcal/mol): -1792.6124904081