Molecule SMILES: CC(C)Cc1cnon1
Rotational constants A, B, C (GHz): 4.09556, 0.88115, 0.8431
Dipole moment mu (Debye): 3.8359
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1435.8539
Zero-point vibrational energy (Hartree): 0.158531
Internal energy at 0 K (Hartree): -419.182565
Internal energy at 298.15 K (Hartree): -419.17359
Enthalpy at 298.15 K (Hartree): -419.172646
Free energy at 298.15 K (Hartree): -419.217308
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1799.0068071181
Atomization energy at 298.15 K (kcal/mol): -1810.261181033
Atomization enthalpy at 298.15 K (kcal/mol): -1820.930089051
Atomization free energy at 298.15 K (kcal/mol): -1670.9372402901