Molecule SMILES: N=COC1C2CCCC12
Rotational constants A, B, C (GHz): 2.98238, 1.19519, 1.12394
Dipole moment mu (Debye): 3.2122
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1196.804
Zero-point vibrational energy (Hartree): 0.172712
Internal energy at 0 K (Hartree): -403.14459
Internal energy at 298.15 K (Hartree): -403.136201
Enthalpy at 298.15 K (Hartree): -403.135257
Free energy at 298.15 K (Hartree): -403.178494
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1923.781324187
Atomization energy at 298.15 K (kcal/mol): -1936.292598629
Atomization enthalpy at 298.15 K (kcal/mol): -1947.554502652
Atomization free energy at 298.15 K (kcal/mol): -1788.807903341