Molecule SMILES: CC(=NO)CC1CCC1
Rotational constants A, B, C (GHz): 4.07696, 0.76429, 0.69653
Dipole moment mu (Debye): 0.6786
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1670.2539
Zero-point vibrational energy (Hartree): 0.192694
Internal energy at 0 K (Hartree): -404.305905
Internal energy at 298.15 K (Hartree): -404.295722
Enthalpy at 298.15 K (Hartree): -404.294778
Free energy at 298.15 K (Hartree): -404.34296
Heat capacity at 298.15 K (cal/mol K): 36.785
Atomization energy at 0 K (kcal/mol): -2024.6653186081
Atomization energy at 298.15 K (kcal/mol): -2037.8279473921
Atomization enthalpy at 298.15 K (kcal/mol): -2050.275843425
Atomization free energy at 298.15 K (kcal/mol): -1878.2982168491