Molecule SMILES: CC1(CO1)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.38006, 1.08764, 0.90504
Dipole moment mu (Debye): 3.6814
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1292.7885
Zero-point vibrational energy (Hartree): 0.134656
Internal energy at 0 K (Hartree): -455.154448
Internal energy at 298.15 K (Hartree): -455.145198
Enthalpy at 298.15 K (Hartree): -455.144253
Free energy at 298.15 K (Hartree): -455.189009
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1645.0299037161
Atomization energy at 298.15 K (kcal/mol): -1654.333979659
Atomization enthalpy at 298.15 K (kcal/mol): -1663.816268158
Atomization free energy at 298.15 K (kcal/mol): -1529.96106835