Molecule SMILES: CC1(NC=O)C2CCC12
Rotational constants A, B, C (GHz): 3.40727, 1.12878, 1.10585
Dipole moment mu (Debye): 3.4674
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1205.455
Zero-point vibrational energy (Hartree): 0.170976
Internal energy at 0 K (Hartree): -403.144401
Internal energy at 298.15 K (Hartree): -403.135595
Enthalpy at 298.15 K (Hartree): -403.134651
Free energy at 298.15 K (Hartree): -403.177954
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1923.662724986
Atomization energy at 298.15 K (kcal/mol): -1935.9123281751
Atomization enthalpy at 298.15 K (kcal/mol): -1947.174232198
Atomization free energy at 298.15 K (kcal/mol): -1788.469048481