Molecule SMILES: CCC(=NO)C1OC1C
Rotational constants A, B, C (GHz): 1.99742, 1.26868, 0.97856
Dipole moment mu (Debye): 1.2774
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1328.6666
Zero-point vibrational energy (Hartree): 0.167635
Internal energy at 0 K (Hartree): -440.231194
Internal energy at 298.15 K (Hartree): -440.220911
Enthalpy at 298.15 K (Hartree): -440.219967
Free energy at 298.15 K (Hartree): -440.267074
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -1841.4502608601
Atomization energy at 298.15 K (kcal/mol): -1852.772405747
Atomization enthalpy at 298.15 K (kcal/mol): -1864.03430977
Atomization free energy at 298.15 K (kcal/mol): -1707.460774126