Molecule SMILES: CC1COC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.46513, 1.27296, 0.97449
Dipole moment mu (Debye): 2.5657
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1181.6728
Zero-point vibrational energy (Hartree): 0.137837
Internal energy at 0 K (Hartree): -455.19499
Internal energy at 298.15 K (Hartree): -455.186909
Enthalpy at 298.15 K (Hartree): -455.185965
Free energy at 298.15 K (Hartree): -455.227972
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1670.4703735941
Atomization energy at 298.15 K (kcal/mol): -1680.5080075581
Atomization enthalpy at 298.15 K (kcal/mol): -1689.9909235661
Atomization free energy at 298.15 K (kcal/mol): -1554.4107015171