Molecule SMILES: C1CC1OC(=N)NC=O
Rotational constants A, B, C (GHz): 5.52919, 0.78446, 0.72006
Dipole moment mu (Debye): 5.346
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1538.7344
Zero-point vibrational energy (Hartree): 0.134982
Internal energy at 0 K (Hartree): -455.15237
Internal energy at 298.15 K (Hartree): -455.143312
Enthalpy at 298.15 K (Hartree): -455.142368
Free energy at 298.15 K (Hartree): -455.187552
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1643.725940014
Atomization energy at 298.15 K (kcal/mol): -1653.150497685
Atomization enthalpy at 298.15 K (kcal/mol): -1662.633413693
Atomization free energy at 298.15 K (kcal/mol): -1529.046787737