Molecule SMILES: C1C(=NO)CO1
Rotational constants A, B, C (GHz): 10.19354, 2.53906, 2.08688
Dipole moment mu (Debye): 1.1556
Isotropic polarizability alpha (Bohr^3): 46.34
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 562.026
Zero-point vibrational energy (Hartree): 0.084017
Internal energy at 0 K (Hartree): -322.351046
Internal energy at 298.15 K (Hartree): -322.345309
Enthalpy at 298.15 K (Hartree): -322.344365
Free energy at 298.15 K (Hartree): -322.380266
Heat capacity at 298.15 K (cal/mol K): 19.932
Atomization energy at 0 K (kcal/mol): -1001.721482114
Atomization energy at 298.15 K (kcal/mol): -1007.897425692
Atomization enthalpy at 298.15 K (kcal/mol): -1013.824248197
Atomization free energy at 298.15 K (kcal/mol): -931.047025971