Molecule SMILES: CC(C)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.42166, 1.04409, 0.99148
Dipole moment mu (Debye): 1.6471
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1254.3477
Zero-point vibrational energy (Hartree): 0.153165
Internal energy at 0 K (Hartree): -381.171065
Internal energy at 298.15 K (Hartree): -381.1618
Enthalpy at 298.15 K (Hartree): -381.160856
Free energy at 298.15 K (Hartree): -381.205838
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1695.6385045661
Atomization energy at 298.15 K (kcal/mol): -1705.8217206181
Atomization enthalpy at 298.15 K (kcal/mol): -1715.8982601401
Atomization free energy at 298.15 K (kcal/mol): -1576.7148814131