Molecule SMILES: CC(C)(C)C1COC=N1
Rotational constants A, B, C (GHz): 2.87725, 1.2445, 1.10643
Dipole moment mu (Debye): 1.3348
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1218.355
Zero-point vibrational energy (Hartree): 0.193803
Internal energy at 0 K (Hartree): -404.374181
Internal energy at 298.15 K (Hartree): -404.364661
Enthalpy at 298.15 K (Hartree): -404.363717
Free energy at 298.15 K (Hartree): -404.408264
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -2067.5091230921
Atomization energy at 298.15 K (kcal/mol): -2081.0877903431
Atomization enthalpy at 298.15 K (kcal/mol): -2093.535686376
Atomization free energy at 298.15 K (kcal/mol): -1919.277064585