Molecule SMILES: O=C1CCC1OCC#N
Rotational constants A, B, C (GHz): 4.01246, 0.86177, 0.74953
Dipole moment mu (Debye): 5.1616
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1456.5699
Zero-point vibrational energy (Hartree): 0.122405
Internal energy at 0 K (Hartree): -437.884225
Internal energy at 298.15 K (Hartree): -437.875373
Enthalpy at 298.15 K (Hartree): -437.874429
Free energy at 298.15 K (Hartree): -437.919102
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1624.4093304671
Atomization energy at 298.15 K (kcal/mol): -1633.0752297571
Atomization enthalpy at 298.15 K (kcal/mol): -1641.96514976
Atomization free energy at 298.15 K (kcal/mol): -1516.53237575