Molecule SMILES: COC1OCC=C1C#N
Rotational constants A, B, C (GHz): 2.20495, 1.5248, 0.9637
Dipole moment mu (Debye): 3.9292
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1193.5078
Zero-point vibrational energy (Hartree): 0.123968
Internal energy at 0 K (Hartree): -437.896798
Internal energy at 298.15 K (Hartree): -437.888254
Enthalpy at 298.15 K (Hartree): -437.887309
Free energy at 298.15 K (Hartree): -437.930613
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1632.2990011241
Atomization energy at 298.15 K (kcal/mol): -1641.158173186
Atomization enthalpy at 298.15 K (kcal/mol): -1650.04746568
Atomization free energy at 298.15 K (kcal/mol): -1523.755631849