Molecule SMILES: C1CC1COC(=O)C#N
Rotational constants A, B, C (GHz): 4.43633, 0.75074, 0.67109
Dipole moment mu (Debye): 4.6751
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.3058
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1615.7933
Zero-point vibrational energy (Hartree): 0.123213
Internal energy at 0 K (Hartree): -437.90213
Internal energy at 298.15 K (Hartree): -437.893163
Enthalpy at 298.15 K (Hartree): -437.892219
Free energy at 298.15 K (Hartree): -437.937552
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1635.6448791121
Atomization energy at 298.15 K (kcal/mol): -1644.2386148671
Atomization enthalpy at 298.15 K (kcal/mol): -1653.12853487
Atomization free energy at 298.15 K (kcal/mol): -1528.1099168