Molecule SMILES: CC(C)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.29111, 1.19652, 1.03196
Dipole moment mu (Debye): 4.5225
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1168.9011
Zero-point vibrational energy (Hartree): 0.15316
Internal energy at 0 K (Hartree): -381.163674
Internal energy at 298.15 K (Hartree): -381.154578
Enthalpy at 298.15 K (Hartree): -381.153634
Free energy at 298.15 K (Hartree): -381.197711
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1691.000585547
Atomization energy at 298.15 K (kcal/mol): -1701.28985062
Atomization enthalpy at 298.15 K (kcal/mol): -1711.366390142
Atomization free energy at 298.15 K (kcal/mol): -1571.6151157701