Molecule SMILES: O=C1CC2C(C1)C2C#N
Rotational constants A, B, C (GHz): 2.43314, 1.61158, 1.31972
Dipole moment mu (Debye): 5.618
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1002.5462
Zero-point vibrational energy (Hartree): 0.12516
Internal energy at 0 K (Hartree): -400.785244
Internal energy at 298.15 K (Hartree): -400.777667
Enthalpy at 298.15 K (Hartree): -400.776722
Free energy at 298.15 K (Hartree): -400.817815
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1698.973714901
Atomization energy at 298.15 K (kcal/mol): -1708.4403156751
Atomization enthalpy at 298.15 K (kcal/mol): -1717.329608169
Atomization free energy at 298.15 K (kcal/mol): -1589.9057481021