Molecule SMILES: CCC(=NO)C1CCC1
Rotational constants A, B, C (GHz): 1.86756, 1.41988, 0.89255
Dipole moment mu (Debye): 0.6583
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1377.2553
Zero-point vibrational energy (Hartree): 0.193442
Internal energy at 0 K (Hartree): -404.303289
Internal energy at 298.15 K (Hartree): -404.293447
Enthalpy at 298.15 K (Hartree): -404.292503
Free energy at 298.15 K (Hartree): -404.338439
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -2023.023755064
Atomization energy at 298.15 K (kcal/mol): -2036.400364417
Atomization enthalpy at 298.15 K (kcal/mol): -2048.84826045
Atomization free energy at 298.15 K (kcal/mol): -1875.46124866