Molecule SMILES: ON=C1CCOC1C=O
Rotational constants A, B, C (GHz): 2.61533, 1.32051, 1.02259
Dipole moment mu (Debye): 2.7157
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1155.5597
Zero-point vibrational energy (Hartree): 0.122894
Internal energy at 0 K (Hartree): -474.986829
Internal energy at 298.15 K (Hartree): -474.978328
Enthalpy at 298.15 K (Hartree): -474.977384
Free energy at 298.15 K (Hartree): -475.020588
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1552.1184111401
Atomization energy at 298.15 K (kcal/mol): -1561.00393858
Atomization enthalpy at 298.15 K (kcal/mol): -1569.893858583
Atomization free energy at 298.15 K (kcal/mol): -1443.283877689