Molecule SMILES: O=C1CC2(COC12)C#N
Rotational constants A, B, C (GHz): 2.95222, 1.39958, 1.1217
Dipole moment mu (Debye): 1.8724
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1047.678
Zero-point vibrational energy (Hartree): 0.100342
Internal energy at 0 K (Hartree): -436.669151
Internal energy at 298.15 K (Hartree): -436.661616
Enthalpy at 298.15 K (Hartree): -436.660672
Free energy at 298.15 K (Hartree): -436.701626
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1489.7910797151
Atomization energy at 298.15 K (kcal/mol): -1497.50630287
Atomization enthalpy at 298.15 K (kcal/mol): -1505.210230863
Atomization free energy at 298.15 K (kcal/mol): -1393.777810152