Molecule SMILES: O=C1CCCOC1C#N
Rotational constants A, B, C (GHz): 2.03985, 1.72397, 1.23578
Dipole moment mu (Debye): 3.7888
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1048.7317
Zero-point vibrational energy (Hartree): 0.125035
Internal energy at 0 K (Hartree): -437.913646
Internal energy at 298.15 K (Hartree): -437.905641
Enthalpy at 298.15 K (Hartree): -437.904696
Free energy at 298.15 K (Hartree): -437.946621
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1642.8712727561
Atomization energy at 298.15 K (kcal/mol): -1652.0686721691
Atomization enthalpy at 298.15 K (kcal/mol): -1660.957964663
Atomization free energy at 298.15 K (kcal/mol): -1533.800795921