Molecule SMILES: CC(C)(C)C1NC1CO
Rotational constants A, B, C (GHz): 2.89272, 0.93206, 0.8763
Dipole moment mu (Debye): 1.9229
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1488.861
Zero-point vibrational energy (Hartree): 0.215788
Internal energy at 0 K (Hartree): -405.523143
Internal energy at 298.15 K (Hartree): -405.512329
Enthalpy at 298.15 K (Hartree): -405.511385
Free energy at 298.15 K (Hartree): -405.558997
Heat capacity at 298.15 K (cal/mol K): 40.626
Atomization energy at 0 K (kcal/mol): -2160.641498836
Atomization energy at 298.15 K (kcal/mol): -2175.1852749291
Atomization enthalpy at 298.15 K (kcal/mol): -2188.819162972
Atomization free energy at 298.15 K (kcal/mol): -2000.149796996