Molecule SMILES: CC1(CO1)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.38489, 1.10189, 0.90732
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1272.6628
Zero-point vibrational energy (Hartree): 0.13512
Internal energy at 0 K (Hartree): -455.161303
Internal energy at 298.15 K (Hartree): -455.152347
Enthalpy at 298.15 K (Hartree): -455.151403
Free energy at 298.15 K (Hartree): -455.195338
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1649.331477911
Atomization energy at 298.15 K (kcal/mol): -1658.8200415
Atomization enthalpy at 298.15 K (kcal/mol): -1668.302957508
Atomization free energy at 298.15 K (kcal/mol): -1533.9325728111