Molecule SMILES: O=CC1C2CN1C2C#N
Rotational constants A, B, C (GHz): 3.83161, 1.16903, 1.01574
Dipole moment mu (Debye): 3.6198
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1131.5538
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -416.732091
Internal energy at 298.15 K (Hartree): -416.724571
Enthalpy at 298.15 K (Hartree): -416.723627
Free energy at 298.15 K (Hartree): -416.76448
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1517.0155576801
Atomization energy at 298.15 K (kcal/mol): -1525.6287462141
Atomization enthalpy at 298.15 K (kcal/mol): -1533.925670212
Atomization free energy at 298.15 K (kcal/mol): -1414.21075821