Molecule SMILES: CC(C)C12OC1C1NC21
Rotational constants A, B, C (GHz): 3.04001, 1.25863, 1.21608
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1155.3219
Zero-point vibrational energy (Hartree): 0.169072
Internal energy at 0 K (Hartree): -403.051544
Internal energy at 298.15 K (Hartree): -403.042818
Enthalpy at 298.15 K (Hartree): -403.041874
Free energy at 298.15 K (Hartree): -403.084873
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1865.394121773
Atomization energy at 298.15 K (kcal/mol): -1877.693925682
Atomization enthalpy at 298.15 K (kcal/mol): -1888.955829705
Atomization free energy at 298.15 K (kcal/mol): -1730.059883252