Molecule SMILES: CCC(=NO)CCO
Rotational constants A, B, C (GHz): 3.26452, 1.05608, 0.8713
Dipole moment mu (Debye): 0.9709
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1339.6576
Zero-point vibrational energy (Hartree): 0.163301
Internal energy at 0 K (Hartree): -402.158561
Internal energy at 298.15 K (Hartree): -402.148711
Enthalpy at 298.15 K (Hartree): -402.147767
Free energy at 298.15 K (Hartree): -402.193784
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -1699.7204506111
Atomization energy at 298.15 K (kcal/mol): -1710.425126642
Atomization enthalpy at 298.15 K (kcal/mol): -1721.094662169
Atomization free energy at 298.15 K (kcal/mol): -1574.4458088691