Molecule SMILES: OC1CC2OC12CC#N
Rotational constants A, B, C (GHz): 2.73973, 1.20213, 1.09988
Dipole moment mu (Debye): 2.9749
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1148.4227
Zero-point vibrational energy (Hartree): 0.123503
Internal energy at 0 K (Hartree): -437.858286
Internal energy at 298.15 K (Hartree): -437.850029
Enthalpy at 298.15 K (Hartree): -437.849085
Free energy at 298.15 K (Hartree): -437.891785
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1608.1323745161
Atomization energy at 298.15 K (kcal/mol): -1617.1716416611
Atomization enthalpy at 298.15 K (kcal/mol): -1626.061561664
Atomization free energy at 298.15 K (kcal/mol): -1499.3907123971