Molecule SMILES: CC(C)C1=NC(C)CO1
Rotational constants A, B, C (GHz): 2.98243, 1.07746, 0.93358
Dipole moment mu (Debye): 1.1075
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1396.3581
Zero-point vibrational energy (Hartree): 0.193692
Internal energy at 0 K (Hartree): -404.387608
Internal energy at 298.15 K (Hartree): -404.377644
Enthalpy at 298.15 K (Hartree): -404.3767
Free energy at 298.15 K (Hartree): -404.423225
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -2075.934686435
Atomization energy at 298.15 K (kcal/mol): -2089.23473969
Atomization enthalpy at 298.15 K (kcal/mol): -2101.682635723
Atomization free energy at 298.15 K (kcal/mol): -1928.665226734