Molecule SMILES: CC1(O)C(O)CC1=NO
Rotational constants A, B, C (GHz): 2.52985, 1.22497, 1.00587
Dipole moment mu (Debye): 1.2221
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1223.7967
Zero-point vibrational energy (Hartree): 0.143616
Internal energy at 0 K (Hartree): -476.162703
Internal energy at 298.15 K (Hartree): -476.152573
Enthalpy at 298.15 K (Hartree): -476.151628
Free energy at 298.15 K (Hartree): -476.197524
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1662.1383090921
Atomization energy at 298.15 K (kcal/mol): -1671.7787298591
Atomization enthalpy at 298.15 K (kcal/mol): -1681.8540143631
Atomization free energy at 298.15 K (kcal/mol): -1540.599228427