Molecule SMILES: CC12COCC1C2C#N
Rotational constants A, B, C (GHz): 2.31151, 1.65002, 1.31562
Dipole moment mu (Debye): 5.3917
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1046.0365
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -401.960396
Internal energy at 298.15 K (Hartree): -401.95217
Enthalpy at 298.15 K (Hartree): -401.951225
Free energy at 298.15 K (Hartree): -401.993032
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1808.5405513551
Atomization energy at 298.15 K (kcal/mol): -1819.3770042761
Atomization enthalpy at 298.15 K (kcal/mol): -1829.45228878
Atomization free energy at 298.15 K (kcal/mol): -1686.1424108691