Molecule SMILES: C1C=C(CC1=NO)C=O
Rotational constants A, B, C (GHz): 4.92989, 0.87622, 0.7508
Dipole moment mu (Debye): 3.1885
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1418.3189
Zero-point vibrational energy (Hartree): 0.123079
Internal energy at 0 K (Hartree): -437.87419
Internal energy at 298.15 K (Hartree): -437.865805
Enthalpy at 298.15 K (Hartree): -437.864861
Free energy at 298.15 K (Hartree): -437.90768
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1618.112277652
Atomization energy at 298.15 K (kcal/mol): -1627.071223645
Atomization enthalpy at 298.15 K (kcal/mol): -1635.961143648
Atomization free energy at 298.15 K (kcal/mol): -1509.3649679521