Molecule SMILES: CCC(=NO)CC(C)C
Rotational constants A, B, C (GHz): 2.47996, 0.86829, 0.77594
Dipole moment mu (Debye): 0.4958
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1654.6159
Zero-point vibrational energy (Hartree): 0.214653
Internal energy at 0 K (Hartree): -405.525454
Internal energy at 298.15 K (Hartree): -405.514075
Enthalpy at 298.15 K (Hartree): -405.513131
Free energy at 298.15 K (Hartree): -405.562366
Heat capacity at 298.15 K (cal/mol K): 41.448
Atomization energy at 0 K (kcal/mol): -2162.0916721351
Atomization energy at 298.15 K (kcal/mol): -2176.2809056431
Atomization enthalpy at 298.15 K (kcal/mol): -2189.914793686
Atomization free energy at 298.15 K (kcal/mol): -2002.2638748171