Molecule SMILES: CC1(C)OCC1(O)C#N
Rotational constants A, B, C (GHz): 2.26345, 1.47865, 1.34654
Dipole moment mu (Debye): 2.1517
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1069.7404
Zero-point vibrational energy (Hartree): 0.144336
Internal energy at 0 K (Hartree): -439.082286
Internal energy at 298.15 K (Hartree): -439.072553
Enthalpy at 298.15 K (Hartree): -439.071609
Free energy at 298.15 K (Hartree): -439.117054
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -1748.3517706021
Atomization energy at 298.15 K (kcal/mol): -1758.2419399511
Atomization enthalpy at 298.15 K (kcal/mol): -1768.317851964
Atomization free energy at 298.15 K (kcal/mol): -1627.035455632