Molecule SMILES: CC(C)CC(=O)NC=N
Rotational constants A, B, C (GHz): 4.32281, 0.67952, 0.64734
Dipole moment mu (Debye): 1.5425
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1812.4218
Zero-point vibrational energy (Hartree): 0.181333
Internal energy at 0 K (Hartree): -420.460451
Internal energy at 298.15 K (Hartree): -420.449934
Enthalpy at 298.15 K (Hartree): -420.448989
Free energy at 298.15 K (Hartree): -420.497044
Heat capacity at 298.15 K (cal/mol K): 37.44
Atomization energy at 0 K (kcal/mol): -1973.040153178
Atomization energy at 298.15 K (kcal/mol): -1985.104013703
Atomization enthalpy at 298.15 K (kcal/mol): -1996.958286222
Atomization free energy at 298.15 K (kcal/mol): -1832.7605162281