Molecule SMILES: O=C1COCC1C#N
Rotational constants A, B, C (GHz): 2.89263, 2.06902, 1.45333
Dipole moment mu (Debye): 4.2128
Isotropic polarizability alpha (Bohr^3): 58.57
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 841.2332
Zero-point vibrational energy (Hartree): 0.09581
Internal energy at 0 K (Hartree): -398.622686
Internal energy at 298.15 K (Hartree): -398.615701
Enthalpy at 298.15 K (Hartree): -398.614757
Free energy at 298.15 K (Hartree): -398.654483
Heat capacity at 298.15 K (cal/mol K): 24.763
Atomization energy at 0 K (kcal/mol): -1364.481924978
Atomization energy at 298.15 K (kcal/mol): -1371.65309783
Atomization enthalpy at 298.15 K (kcal/mol): -1378.764657327
Atomization free energy at 298.15 K (kcal/mol): -1277.1703227181