Molecule SMILES: C1C(=NO)C2(O1)COC2
Rotational constants A, B, C (GHz): 3.05773, 1.20306, 0.99432
Dipole moment mu (Debye): 2.2098
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1183.5458
Zero-point vibrational energy (Hartree): 0.122645
Internal energy at 0 K (Hartree): -474.925577
Internal energy at 298.15 K (Hartree): -474.917254
Enthalpy at 298.15 K (Hartree): -474.91631
Free energy at 298.15 K (Hartree): -474.95914
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1513.682229872
Atomization energy at 298.15 K (kcal/mol): -1522.679453914
Atomization enthalpy at 298.15 K (kcal/mol): -1531.569373917
Atomization free energy at 298.15 K (kcal/mol): -1404.724704657