Molecule SMILES: CC(=NO)C1COCO1
Rotational constants A, B, C (GHz): 3.38368, 1.05183, 0.88454
Dipole moment mu (Debye): 1.1578
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1309.9817
Zero-point vibrational energy (Hartree): 0.146519
Internal energy at 0 K (Hartree): -476.176692
Internal energy at 298.15 K (Hartree): -476.167398
Enthalpy at 298.15 K (Hartree): -476.166454
Free energy at 298.15 K (Hartree): -476.21266
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1670.9165324931
Atomization energy at 298.15 K (kcal/mol): -1681.0815507841
Atomization enthalpy at 298.15 K (kcal/mol): -1691.157462797
Atomization free energy at 298.15 K (kcal/mol): -1550.097204651