Molecule SMILES: C1C2CC1C21CN=CO1
Rotational constants A, B, C (GHz): 3.97204, 1.49155, 1.25367
Dipole moment mu (Debye): 1.8923
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1008.8971
Zero-point vibrational energy (Hartree): 0.150383
Internal energy at 0 K (Hartree): -401.911765
Internal energy at 298.15 K (Hartree): -401.905028
Enthalpy at 298.15 K (Hartree): -401.904083
Free energy at 298.15 K (Hartree): -401.942995
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1778.0241611761
Atomization energy at 298.15 K (kcal/mol): -1789.7949749981
Atomization enthalpy at 298.15 K (kcal/mol): -1799.870259502
Atomization free energy at 298.15 K (kcal/mol): -1654.7437430361