Molecule SMILES: CCC(=NO)C1(CC1)C
Rotational constants A, B, C (GHz): 2.23761, 1.20165, 1.04236
Dipole moment mu (Debye): 0.494
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1320.0112
Zero-point vibrational energy (Hartree): 0.19203
Internal energy at 0 K (Hartree): -404.304525
Internal energy at 298.15 K (Hartree): -404.294159
Enthalpy at 298.15 K (Hartree): -404.293215
Free energy at 298.15 K (Hartree): -404.340057
Heat capacity at 298.15 K (cal/mol K): 38.688
Atomization energy at 0 K (kcal/mol): -2023.799356188
Atomization energy at 298.15 K (kcal/mol): -2036.847150825
Atomization enthalpy at 298.15 K (kcal/mol): -2049.295046858
Atomization free energy at 298.15 K (kcal/mol): -1876.476558222