Molecule SMILES: CC(C)C1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.00657, 1.51802, 0.95196
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1305.687
Zero-point vibrational energy (Hartree): 0.193014
Internal energy at 0 K (Hartree): -404.36555
Internal energy at 298.15 K (Hartree): -404.35563
Enthalpy at 298.15 K (Hartree): -404.354685
Free energy at 298.15 K (Hartree): -404.400224
Heat capacity at 298.15 K (cal/mol K): 37.087
Atomization energy at 0 K (kcal/mol): -2062.0930929131
Atomization energy at 298.15 K (kcal/mol): -2075.4207565641
Atomization enthalpy at 298.15 K (kcal/mol): -2087.868025088
Atomization free energy at 298.15 K (kcal/mol): -1914.2318922251