Molecule SMILES: CC1(O)CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.60221, 1.4459, 1.15385
Dipole moment mu (Debye): 1.8733
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1090.2823
Zero-point vibrational energy (Hartree): 0.136152
Internal energy at 0 K (Hartree): -455.209057
Internal energy at 298.15 K (Hartree): -455.200582
Enthalpy at 298.15 K (Hartree): -455.199638
Free energy at 298.15 K (Hartree): -455.242174
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1679.297542697
Atomization energy at 298.15 K (kcal/mol): -1689.0879381151
Atomization enthalpy at 298.15 K (kcal/mol): -1698.5708541231
Atomization free energy at 298.15 K (kcal/mol): -1563.3225843351