Molecule SMILES: O=C1CC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.49226, 1.67509, 1.14493
Dipole moment mu (Debye): 5.7227
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1048.0308
Zero-point vibrational energy (Hartree): 0.125123
Internal energy at 0 K (Hartree): -400.77958
Internal energy at 298.15 K (Hartree): -400.771975
Enthalpy at 298.15 K (Hartree): -400.771031
Free energy at 298.15 K (Hartree): -400.81214
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1695.4195039251
Atomization energy at 298.15 K (kcal/mol): -1704.868534447
Atomization enthalpy at 298.15 K (kcal/mol): -1713.75845445
Atomization free energy at 298.15 K (kcal/mol): -1586.3446345271