Molecule SMILES: O=C1COC1CCC#N
Rotational constants A, B, C (GHz): 4.18086, 0.75558, 0.67967
Dipole moment mu (Debye): 3.8312
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1570.6202
Zero-point vibrational energy (Hartree): 0.12281
Internal energy at 0 K (Hartree): -437.89459
Internal energy at 298.15 K (Hartree): -437.885766
Enthalpy at 298.15 K (Hartree): -437.884821
Free energy at 298.15 K (Hartree): -437.929486
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1630.9134612521
Atomization energy at 298.15 K (kcal/mol): -1639.596930794
Atomization enthalpy at 298.15 K (kcal/mol): -1648.486223288
Atomization free energy at 298.15 K (kcal/mol): -1523.048429206