Molecule SMILES: OC(C#N)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.50331, 1.31421, 1.15505
Dipole moment mu (Debye): 5.1092
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1141.2315
Zero-point vibrational energy (Hartree): 0.146428
Internal energy at 0 K (Hartree): -439.081632
Internal energy at 298.15 K (Hartree): -439.072486
Enthalpy at 298.15 K (Hartree): -439.071542
Free energy at 298.15 K (Hartree): -439.115365
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1747.941379716
Atomization energy at 298.15 K (kcal/mol): -1758.199896848
Atomization enthalpy at 298.15 K (kcal/mol): -1768.275808861
Atomization free energy at 298.15 K (kcal/mol): -1625.975592931