Molecule SMILES: CC1=CCC(=NO)C1=O
Rotational constants A, B, C (GHz): 3.0342, 1.3482, 0.94425
Dipole moment mu (Debye): 2.9554
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1195.6449
Zero-point vibrational energy (Hartree): 0.123234
Internal energy at 0 K (Hartree): -437.881666
Internal energy at 298.15 K (Hartree): -437.873082
Enthalpy at 298.15 K (Hartree): -437.872137
Free energy at 298.15 K (Hartree): -437.915115
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1622.803534936
Atomization energy at 298.15 K (kcal/mol): -1631.6376066381
Atomization enthalpy at 298.15 K (kcal/mol): -1640.5268991321
Atomization free energy at 298.15 K (kcal/mol): -1514.0304973671