Molecule SMILES: CC(C)(C)C1=NCCO1
Rotational constants A, B, C (GHz): 2.91285, 1.21727, 1.07399
Dipole moment mu (Debye): 1.2978
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1265.3362
Zero-point vibrational energy (Hartree): 0.193489
Internal energy at 0 K (Hartree): -404.383702
Internal energy at 298.15 K (Hartree): -404.373804
Enthalpy at 298.15 K (Hartree): -404.372859
Free energy at 298.15 K (Hartree): -404.418664
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -2073.4836362811
Atomization energy at 298.15 K (kcal/mol): -2086.8251051301
Atomization enthalpy at 298.15 K (kcal/mol): -2099.272373654
Atomization free energy at 298.15 K (kcal/mol): -1925.803158185