Molecule SMILES: CCC(C)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.01443, 0.80792, 0.71174
Dipole moment mu (Debye): 1.7407
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1676.6221
Zero-point vibrational energy (Hartree): 0.181612
Internal energy at 0 K (Hartree): -420.458319
Internal energy at 298.15 K (Hartree): -420.447672
Enthalpy at 298.15 K (Hartree): -420.446728
Free energy at 298.15 K (Hartree): -420.495281
Heat capacity at 298.15 K (cal/mol K): 37.451
Atomization energy at 0 K (kcal/mol): -1971.7023039901
Atomization energy at 298.15 K (kcal/mol): -1983.6845883451
Atomization enthalpy at 298.15 K (kcal/mol): -1995.5394883731
Atomization free energy at 298.15 K (kcal/mol): -1831.654217861