Molecule SMILES: CCC(=NO)C1COC1
Rotational constants A, B, C (GHz): 2.63192, 1.09467, 0.86639
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1377.2481
Zero-point vibrational energy (Hartree): 0.169648
Internal energy at 0 K (Hartree): -440.221714
Internal energy at 298.15 K (Hartree): -440.211948
Enthalpy at 298.15 K (Hartree): -440.211004
Free energy at 298.15 K (Hartree): -440.257428
Heat capacity at 298.15 K (cal/mol K): 34.846
Atomization energy at 0 K (kcal/mol): -1835.5014755401
Atomization energy at 298.15 K (kcal/mol): -1847.14804258
Atomization enthalpy at 298.15 K (kcal/mol): -1858.409946603
Atomization free energy at 298.15 K (kcal/mol): -1701.407822312