Molecule SMILES: O=C1CC2(CC2C#N)O1
Rotational constants A, B, C (GHz): 3.95202, 1.04837, 0.92823
Dipole moment mu (Debye): 2.8875
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1202.8979
Zero-point vibrational energy (Hartree): 0.100337
Internal energy at 0 K (Hartree): -436.70684
Internal energy at 298.15 K (Hartree): -436.699182
Enthalpy at 298.15 K (Hartree): -436.698237
Free energy at 298.15 K (Hartree): -436.739508
Heat capacity at 298.15 K (cal/mol K): 28.224
Atomization energy at 0 K (kcal/mol): -1513.4412664161
Atomization energy at 298.15 K (kcal/mol): -1521.0793059641
Atomization enthalpy at 298.15 K (kcal/mol): -1528.782606448
Atomization free energy at 298.15 K (kcal/mol): -1417.5491060901