Molecule SMILES: O=CC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.42973, 1.39238, 1.03297
Dipole moment mu (Debye): 4.4852
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1121.6102
Zero-point vibrational energy (Hartree): 0.09937
Internal energy at 0 K (Hartree): -436.657135
Internal energy at 298.15 K (Hartree): -436.649208
Enthalpy at 298.15 K (Hartree): -436.648264
Free energy at 298.15 K (Hartree): -436.690383
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1482.2509315711
Atomization energy at 298.15 K (kcal/mol): -1489.7201711981
Atomization enthalpy at 298.15 K (kcal/mol): -1497.424099191
Atomization free energy at 298.15 K (kcal/mol): -1386.7227264651