Molecule SMILES: CCC(O)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.30602, 1.3235, 1.03766
Dipole moment mu (Debye): 4.7213
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1250.5105
Zero-point vibrational energy (Hartree): 0.168819
Internal energy at 0 K (Hartree): -403.148334
Internal energy at 298.15 K (Hartree): -403.13829
Enthalpy at 298.15 K (Hartree): -403.137345
Free energy at 298.15 K (Hartree): -403.183111
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -1926.130717883
Atomization energy at 298.15 K (kcal/mol): -1937.60346493
Atomization enthalpy at 298.15 K (kcal/mol): -1948.864741444
Atomization free energy at 298.15 K (kcal/mol): -1791.705112394