Molecule SMILES: CC12C(O)C1CC21CN1
Rotational constants A, B, C (GHz): 2.27319, 1.61528, 1.36456
Dipole moment mu (Debye): 2.5534
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1065.9409
Zero-point vibrational energy (Hartree): 0.170384
Internal energy at 0 K (Hartree): -403.087424
Internal energy at 298.15 K (Hartree): -403.078596
Enthalpy at 298.15 K (Hartree): -403.077651
Free energy at 298.15 K (Hartree): -403.120374
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1887.9091446931
Atomization energy at 298.15 K (kcal/mol): -1900.144942684
Atomization enthalpy at 298.15 K (kcal/mol): -1911.406219198
Atomization free energy at 298.15 K (kcal/mol): -1752.3370802611