Molecule SMILES: COC1=NC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.32278, 1.18295, 0.91697
Dipole moment mu (Debye): 3.0744
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1259.4496
Zero-point vibrational energy (Hartree): 0.136051
Internal energy at 0 K (Hartree): -455.205331
Internal energy at 298.15 K (Hartree): -455.196427
Enthalpy at 298.15 K (Hartree): -455.195483
Free energy at 298.15 K (Hartree): -455.239178
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1676.9594441631
Atomization energy at 298.15 K (kcal/mol): -1686.4806382201
Atomization enthalpy at 298.15 K (kcal/mol): -1695.963554228
Atomization free energy at 298.15 K (kcal/mol): -1561.442567371