Molecule SMILES: CC(C)C1(O)CN2CC12
Rotational constants A, B, C (GHz): 2.6696, 1.2948, 1.20227
Dipole moment mu (Debye): 2.4315
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1185.7944
Zero-point vibrational energy (Hartree): 0.192719
Internal energy at 0 K (Hartree): -404.302723
Internal energy at 298.15 K (Hartree): -404.293227
Enthalpy at 298.15 K (Hartree): -404.292283
Free energy at 298.15 K (Hartree): -404.336384
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -2022.6685849701
Atomization energy at 298.15 K (kcal/mol): -2036.262312437
Atomization enthalpy at 298.15 K (kcal/mol): -2048.71020847
Atomization free energy at 298.15 K (kcal/mol): -1874.171717665