Molecule SMILES: CC1(C)OC11CN2CC12
Rotational constants A, B, C (GHz): 3.13638, 1.29697, 1.161
Dipole moment mu (Debye): 2.6569
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1155.9003
Zero-point vibrational energy (Hartree): 0.169015
Internal energy at 0 K (Hartree): -403.090123
Internal energy at 298.15 K (Hartree): -403.081288
Enthalpy at 298.15 K (Hartree): -403.080344
Free energy at 298.15 K (Hartree): -403.123245
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1889.6027914841
Atomization energy at 298.15 K (kcal/mol): -1901.834196912
Atomization enthalpy at 298.15 K (kcal/mol): -1913.096100935
Atomization free energy at 298.15 K (kcal/mol): -1754.1386586