Molecule SMILES: OC(CC#N)CC1CO1
Rotational constants A, B, C (GHz): 5.46521, 0.72656, 0.67751
Dipole moment mu (Debye): 6.8075
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1607.6033
Zero-point vibrational energy (Hartree): 0.146439
Internal energy at 0 K (Hartree): -439.074836
Internal energy at 298.15 K (Hartree): -439.065538
Enthalpy at 298.15 K (Hartree): -439.064593
Free energy at 298.15 K (Hartree): -439.109828
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1743.676828552
Atomization energy at 298.15 K (kcal/mol): -1753.8399643161
Atomization enthalpy at 298.15 K (kcal/mol): -1763.91524882
Atomization free energy at 298.15 K (kcal/mol): -1622.501075598