Molecule SMILES: CC1=NCC(CO1)(C)C
Rotational constants A, B, C (GHz): 3.23328, 1.19346, 1.10262
Dipole moment mu (Debye): 1.7007
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1243.728
Zero-point vibrational energy (Hartree): 0.193683
Internal energy at 0 K (Hartree): -404.3851
Internal energy at 298.15 K (Hartree): -404.37552
Enthalpy at 298.15 K (Hartree): -404.374576
Free energy at 298.15 K (Hartree): -404.418816
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -2074.3608938631
Atomization energy at 298.15 K (kcal/mol): -2087.9019105741
Atomization enthalpy at 298.15 K (kcal/mol): -2100.349806607
Atomization free energy at 298.15 K (kcal/mol): -1925.898539553