Molecule SMILES: OCC1(CN1)C(O)C#N
Rotational constants A, B, C (GHz): 1.98048, 1.76667, 1.08305
Dipole moment mu (Debye): 3.9669
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1106.9902
Zero-point vibrational energy (Hartree): 0.135657
Internal energy at 0 K (Hartree): -455.117202
Internal energy at 298.15 K (Hartree): -455.108229
Enthalpy at 298.15 K (Hartree): -455.107285
Free energy at 298.15 K (Hartree): -455.151004
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -1621.6577035021
Atomization energy at 298.15 K (kcal/mol): -1631.1355994381
Atomization enthalpy at 298.15 K (kcal/mol): -1640.6185154461
Atomization free energy at 298.15 K (kcal/mol): -1506.112588805