Molecule SMILES: CCC1COC(O1)C#N
Rotational constants A, B, C (GHz): 2.90518, 1.12295, 0.93411
Dipole moment mu (Debye): 3.9798
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1295.2107
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -439.097655
Internal energy at 298.15 K (Hartree): -439.088652
Enthalpy at 298.15 K (Hartree): -439.087707
Free energy at 298.15 K (Hartree): -439.132571
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1757.995956423
Atomization energy at 298.15 K (kcal/mol): -1768.3442073421
Atomization enthalpy at 298.15 K (kcal/mol): -1778.4194918461
Atomization free energy at 298.15 K (kcal/mol): -1636.772512785