Molecule SMILES: O=C1N2CC2C=C1C#N
Rotational constants A, B, C (GHz): 3.47763, 1.42337, 1.08532
Dipole moment mu (Debye): 6.3287
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1035.7459
Zero-point vibrational energy (Hartree): 0.090553
Internal energy at 0 K (Hartree): -415.626511
Internal energy at 298.15 K (Hartree): -415.619546
Enthalpy at 298.15 K (Hartree): -415.618602
Free energy at 298.15 K (Hartree): -415.658157
Heat capacity at 298.15 K (cal/mol K): 25.982
Atomization energy at 0 K (kcal/mol): -1451.105777374
Atomization energy at 298.15 K (kcal/mol): -1458.290127915
Atomization enthalpy at 298.15 K (kcal/mol): -1465.401059903
Atomization free energy at 298.15 K (kcal/mol): -1361.205700489