Molecule SMILES: CC(C)OC(=O)CN
Rotational constants A, B, C (GHz): 4.62085, 1.04051, 0.95037
Dipole moment mu (Debye): 1.8938
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1294.1869
Zero-point vibrational energy (Hartree): 0.163431
Internal energy at 0 K (Hartree): -402.239783
Internal energy at 298.15 K (Hartree): -402.229779
Enthalpy at 298.15 K (Hartree): -402.228835
Free energy at 298.15 K (Hartree): -402.275999
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1750.687986609
Atomization energy at 298.15 K (kcal/mol): -1761.296026254
Atomization enthalpy at 298.15 K (kcal/mol): -1771.965561781
Atomization free energy at 298.15 K (kcal/mol): -1626.036461304