Molecule SMILES: CC(C)C(=O)C(=N)NC
Rotational constants A, B, C (GHz): 3.21348, 0.95508, 0.82121
Dipole moment mu (Debye): 0.8374
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1499.9905
Zero-point vibrational energy (Hartree): 0.180454
Internal energy at 0 K (Hartree): -420.439888
Internal energy at 298.15 K (Hartree): -420.428776
Enthalpy at 298.15 K (Hartree): -420.427832
Free energy at 298.15 K (Hartree): -420.477007
Heat capacity at 298.15 K (cal/mol K): 38.806
Atomization energy at 0 K (kcal/mol): -1960.136685611
Atomization energy at 298.15 K (kcal/mol): -1971.8271782811
Atomization enthalpy at 298.15 K (kcal/mol): -1983.682078309
Atomization free energy at 298.15 K (kcal/mol): -1820.187118395