Molecule SMILES: CC1(OCCC1O)C#N
Rotational constants A, B, C (GHz): 2.24591, 1.55813, 1.33608
Dipole moment mu (Debye): 4.4534
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1054.8904
Zero-point vibrational energy (Hartree): 0.146768
Internal energy at 0 K (Hartree): -439.102164
Internal energy at 298.15 K (Hartree): -439.093055
Enthalpy at 298.15 K (Hartree): -439.092111
Free energy at 298.15 K (Hartree): -439.135875
Heat capacity at 298.15 K (cal/mol K): 33.525
Atomization energy at 0 K (kcal/mol): -1760.8253945041
Atomization energy at 298.15 K (kcal/mol): -1771.1071294691
Atomization enthalpy at 298.15 K (kcal/mol): -1781.183041482
Atomization free energy at 298.15 K (kcal/mol): -1638.845802521