Molecule SMILES: O=C1OC2CC12C#N
Rotational constants A, B, C (GHz): 3.52729, 2.00635, 1.45054
Dipole moment mu (Debye): 4.5535
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.305
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 800.2139
Zero-point vibrational energy (Hartree): 0.072222
Internal energy at 0 K (Hartree): -397.400538
Internal energy at 298.15 K (Hartree): -397.39421
Enthalpy at 298.15 K (Hartree): -397.393266
Free energy at 298.15 K (Hartree): -397.431224
Heat capacity at 298.15 K (cal/mol K): 23.047
Atomization energy at 0 K (kcal/mol): -1225.42467556
Atomization energy at 298.15 K (kcal/mol): -1231.231016337
Atomization enthalpy at 298.15 K (kcal/mol): -1237.156583824
Atomization free energy at 298.15 K (kcal/mol): -1150.786872573