Molecule SMILES: C1CC1(C#N)OCC=O
Rotational constants A, B, C (GHz): 2.94123, 0.9354, 0.77971
Dipole moment mu (Debye): 3.8619
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1427.2456
Zero-point vibrational energy (Hartree): 0.12101
Internal energy at 0 K (Hartree): -437.873349
Internal energy at 298.15 K (Hartree): -437.864067
Enthalpy at 298.15 K (Hartree): -437.863123
Free energy at 298.15 K (Hartree): -437.908856
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1617.5845425831
Atomization energy at 298.15 K (kcal/mol): -1625.980613003
Atomization enthalpy at 298.15 K (kcal/mol): -1634.870533006
Atomization free energy at 298.15 K (kcal/mol): -1510.1029185361