Molecule SMILES: CCC(=NO)C
Rotational constants A, B, C (GHz): 6.7828, 2.18539, 1.85356
Dipole moment mu (Debye): 0.6759
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 699.8479
Zero-point vibrational energy (Hartree): 0.129195
Internal energy at 0 K (Hartree): -287.662612
Internal energy at 298.15 K (Hartree): -287.654946
Enthalpy at 298.15 K (Hartree): -287.654001
Free energy at 298.15 K (Hartree): -287.694375
Heat capacity at 298.15 K (cal/mol K): 26.442
Atomization energy at 0 K (kcal/mol): -1333.2225641431
Atomization energy at 298.15 K (kcal/mol): -1341.742881345
Atomization enthalpy at 298.15 K (kcal/mol): -1350.041060361
Atomization free energy at 298.15 K (kcal/mol): -1237.657963515