Molecule SMILES: C1CC(=NO)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.76891, 1.47627, 1.03074
Dipole moment mu (Debye): 3.534
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1123.8158
Zero-point vibrational energy (Hartree): 0.124875
Internal energy at 0 K (Hartree): -437.872735
Internal energy at 298.15 K (Hartree): -437.864842
Enthalpy at 298.15 K (Hartree): -437.863898
Free energy at 298.15 K (Hartree): -437.90541
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1617.199252057
Atomization energy at 298.15 K (kcal/mol): -1626.4669324781
Atomization enthalpy at 298.15 K (kcal/mol): -1635.356852481
Atomization free energy at 298.15 K (kcal/mol): -1507.940522522